SCIENTIFIC PROGRAM - KISTaccms4.kist.re.kr/doc/program_with_abstract-final.pdf · 2011-01-11 ·...

SCIENTIFIC PROGRAM

September 13, 2007, Thur.

9:00-9:15 Welcome to ACCMS-4

Session Nano-devices and Spintronics I Chair : Prof. Hyoung Joon Choi (Yonsei University, Korea)

9:15-9:45 I2-1 Nanomagnetism in spintronics materials

G. P. Das

Indian Association for the Cultivation of Science, India

9:45-10:15 I2-2 Computational nano-materials design for semiconductor spintronics

K. Sato1, H. Katayama-Yoshida1,2

1Department of Computational Nano-materials Design, Osaka University, Japan

2Department of Condensed Matter Physics, Osaka University, Japan

10:15-10:45 I2-3 Design of diluted magnetic semiconductor : Copper doped GaN

Seung-Cheol Lee, Kwang-Ryeol Lee, Kyu-Hwan Lee

Computational Science Center, Korea Institute of Science and Technology, Korea

10:45-11:00 Coffee Break

Session Nano-devices and Spintronics II Chair : Prof. J. Dong (Nanjing University, China)

11:00-11:15 O2-1 First-principles simulation of magnetoresistance of magnetic tunnel junctions

Hyung Joon Choi

Department of Physics, Yonsei University, Korea

11:15-11:45 I2-4 Intrinsic current-voltage characteristics of graphene nanoribbon transistors : a first principles

Study

Qimin Yan1, Bing Huang1, Jie Yu1, Fawei Zheng1, Ji Zang2, Jian Wu1, Bing-Lin Gu1, Feng Liu2,

Wenhui Duan1

1Department of Physics, Tsinghua University, China

2Department of Materials Science, University of Utah, USA

11:45-12:15 I2-5 Electronic transport in graphitic nanostructures with structural defects under bias and gate

Voltages

Y. Nakazawa1,3, S. Souma2,3, T. Yamamoto1,3, K. Watanabe1,3

1Department of Physics, Tokyo University of Science, Japan

2Department of Electric and Electronic Engineering, Kobe University, Japan

3CREST, Japan Science and Technology Agency, Japan

12:15-12:30 O2-2 Electronic and magnetic properties of graphene nanoribbons

Young-Woo Son

Department of Physics, Konkuk University, Korea

12:30-14:00 Lunch

Session Methodology Chair : Dr. Hanchul Kim (KRISS, Korea)

14:00-14:30 I1-1 Method beyond the local density approximation: hybrid functionals and GW

G. Kresse, M. Shishkin, M. Marsman, J. Paier

Computational Materials Physics, Univ. Wien, Austria

14:30-15:00 I1-2 First-principles methods applicable to the excited states of materials

Kaoru Ohno1, Soh Ishii1, Yoshifumi Noguchi2

1Department of Physics, Yokohama National University, Japan

2Computational Materials Center, National Institute for Materials, Japan

15:00-15:30 I1-3 O(N) LDA+U method for large scale electronic structure calculations

Jaejun Yu

Department of Physics & Astronomy and Center for Strongly Correlated Materials Research

Seoul National University, Korea

15:30-15:45 O1-1 Toward the numerically accurate first-principles calculation of nanodevice charge transport

properties: The case of alkane single-molecule junction

Yong-Hoon Kim

Department of Materials Science and Engineering, University of Seoul, Korea

15:45-16:00 O1-2 The equivalent potential of water molecules for electronic structure of protein

Haoping Zheng

Pohl Institute of Solid State Physics, Tongji University, China


Session Oxide for future electronic devices I Chair: Prof. Seungwu Han (Ewha W. University, Korea)

16:15-16:45 I4-1 First principles investigation of defects at semiconductor-oxide interfaces

Alfredo Pasquarello

EPFL and IRRMA, Switzerland

16:45-17:15 I4-2 Issues and first-principles calculations in Si-based nanoscale devices

Kee Joo Chang1, Joongoo Kang1, Eun-Ae Choi1, Yong-Hoon Kim2

1Department of Physics, Korea Advanced Institute of Science and Technology, Korea

2Department of Materials Science and Engineering, University of Seoul, Korea

17:15-17:45 I4-3 First-principles exploration of ferroelectricity in nano-scale thin films and in multiferroics

Jaita Paul1, Nirat Ray1, T. Nishmatsu2, Y. Kawazoe2, U. V. Waghmare1

1Theory Unit, JNCASR, India

2Institute for Materials Research, Tohoku University, Japan

17:45-18:15 I4-4 Room temperature ferromagnetism in carbon-doped ZnO

H. Pan1, R. Q. Wu1, L. Shen1, J. B. Yi2, J. H. Yang1, J. Y. Lin1,3, Y. P. Feng1, J. Ding2, L. H. Van2,

J. H. Yin2

1Department of Physics, National University of Singapore, Singapore

2Department of Materials Science and Engineering, National University of Singapore,

Singapore

3Institute of Chemical and Engineering Sciences, Singapore

18:30-21:00 Evening Forum

“Introduction to TOMBO (Tohoku all-electron Mixed Basis Orbitals ab initio package)

– Fast and Accurate Original Method – ”

Organized by Institute for Materials Research, Tohoku University

September 14, 2007, Fri. Session Cluster, Nanotubes and Nanowires I Chair : Prof. H. Mizuseki (Tohoku University, Japan) 9:00-9:30 I3-1 Atomic structures and Mackay transitions of metallic clusters studied by density functional

theory and quantum Monte-Carlo

Ching-Ming Wei, Hsing-Yi Chen, Cheng-Rong Hsing

Institute of Atomic and Molecular Sciences, Academia Sinica, Taiwan

9:30-10:00 I3-2 Modeling of soot particles and their reactions with oxygen (catalyzed and non-catalyzed)

V. G. Zavodinsky

Institute for Materials Science, Khabarovsk, Russia

10:00-10:15 O3-1 Current-induced forces on adatoms on metallic and semiconducting carbon nanotubes

Y. Girard, T. Yamamoto, K. Watanabe

Department of Physics, Tokyo University of Science and CREST, Japan

10:15-10:30 O3-2 First principle study of Pt clusters adsorbed on carbon nanotubes

Dam Hieu Chi1,2, Nguyen Thanh Cuong1,2

1Hanoi University of Science, Vietnam National University, Vietnam

2Advanced Institute of Science and Technology, Japan

10:30-10:45 O3-3 Symmetry and band gap in the metallic nanotube bundles

Wei Ren, C. T. Chan

Department of Physics, Hong Kong University of Science and Technology, Hong Kong, China


Session Cluster, Nanotubes and Nanowires II Chair : Prof. Noejung Park (Dankook University, Korea)

11:00-11:30 I3-3 Transport properties of nanoscale materials for molecular wires application

Hiroshi Mizuseki, Rodion V. Belosludov, Sang Uck Lee, Yoshiyuki Kawazoe

Institute for Materials Research, Tohoku University, Japan

11:30-12:00 I3-4 Vibrational property and Raman spectra of carbon nanoribbons

Jinming Dong, Jian Zhou

Department of Physics and National Laboratory of Solid State Microstructures,

Nanjing University, China

12:00-12:15 O3-4 Theoretical prediction of 1-D molecular lines on the H-terminated Si (001) surface

Jun-Hyung Cho

Department of Physics, Hanyang University, Korea

12:15-12:30 O3-5 Ab initio description of quantum dots/organic ligands interface: Effect of core structure on

cyclotoxicity

R. V. Belosludov1, H. Mizuseki1, A. Kasuya2, V. Kumar1,3, Y. Kawazoe1


2Deparment of Center for Interdisciplinary Research, Tohoku University, Japan

3Dr. Vijay Kumar Foundation, India

12:30-14:00 Lunch

Session Nano-bio System Chair : Dr. Hyunju Chang (KRICT, Korea) 14:00-14:30 I5-1 Computational analyses of mechanisms of biological function of proteins coupled to

bioinformatical techniques

Masaru Tateno

University of Tsukuba, Japan

14:30-15:00 I5-2 QM and MD simulation of molecular machine immobilization on substrates

Ya-Pu Zhao, Zhenyu Yang, Jun Yin

Institute of Mechanics, Chinese Academy of Sciences, China

15:00-15:30 I5-3 Nanodiagnostics: nanobiosensor and molecular imaging

Kyung-Hwa Yoo

Department of Physics, Yonsei University, Korea

15:30-15:45 O5-1 The role of quantum mechanical energies in binding sites of proteins

A. E. Cho

Department of Biotechnology and Bioinformatics, Korea University, Korea

15:45-16:00 O5-2 Interaction of DNA with single-walled carbon nanotubes: implication to the bio-sensor

applications

Hyunju Chang, Jeong-O Lee, Gyoung-Ho Buh, Ki-Jeong Kong

Nano-bio Application Lab., Korea Research Institute of Chemical Technology, Korea


16:15-18:15 Poster Session Chair : Dr. Kwang-Ryeol Lee (KIST, Korea)

18:30-22:00 Banquet Cruise Boat Trip on Han River

September 15 2007, Sat

Session Future Materials for Energy Chair : Dr. Seung Hoon Choi (Insilicotech, Korea)

9:00-9:30 I6-1 Accurate description of the physical and chemical properties of hydrogen hydrates: possible

application as energy storage

V. R. Belosludov

Nikolaev Institute Inorganic Chemistry, Russian Academy of Sciences, Russia

9:30-10:00 I6-2 Density functional study on metal decoration onto a metal-organic framework

Dong-Hyun Jung1, Daejin Kim1, Jaheon Kim2, Seung-Hoon Choi1

1Insilicotech Co. Ltd., Korea

2Department of Chemistry, Soongsil University, Korea

10:00-10:15 O6-1 Novel combinations of high density hydrogen storage materials

Christopher Wolverton1, Andrea Sudik2, Jun Yang2, Don Siegel2

1Department of Materials Science and Engineering, Northwestern University, USA

2Ford Research and Innovation Center, USA

10:15-10:30 O6-2 Ab initio studies of metal-dispersed graphene fragments for hydrogen storages

Gyubong Kim1, Noejung Park2, Seung-Hoon Jhi1

1Department of Physics, Pohang University of Science and Technology, Korea

2Department of Applied Physics, Dankuk University, Korea

10:30-10:45 O6-3 Ices and clathrate hydrates in the space

Toshiaki Iitaka

Computational Astrophysics Laboratory, RIKEN, Japan


Session 9 Multiscale Approach for Industrial Applications Chair : Dr. D. Nguyen-Manh (UKAEA, UK) 11:00-11:30 I9-1 Multiscale modeling of precipitation in aluminum

Christopher Wolverton

Department of Materials Science and Engineering, Northwestern University, USA

11:30-12:00 I9-2 Multi-level combinatorial computational chemistry for industrial innovation

A. Miyamoto1,2, R. Sahnoun2, M. Koyama2, H. Tsuboi2, N. Hatakeyama2, A. Endou2,

H. Takaba2, M. Kubo2, C. A. Del Carpio2

1New Industry Creation Hatchery Center, Tohoku University, Japan

2Department of Applied Chemistry, Tohoku University, Japan

12:00-12:30 I9-3 Quantum device simulations of nanowire field effect transistors

Mincheol Shin

School of Engineering, Information and Communications University, Korea

12:30-14:00 Lunch

Session Surface and Thin Films I Chair : Prof. C. M. Wei (IAMS, Taiwan)

14:00-14:30 I7-1 Extending the size scale in accelerated molecular dynamics methods

Arthur F. Voter

Theoretical Division, Los Alamos National Laboratory, USA

14:30-15:00 I7-2 Collective plasmon excitations in low-dimensional nanostructures

Shiwu Gao1,2

1Institute of Physics, Chinese Academy of Sciences, China

2Department of Physics, Goteborg University, Sweden

15:00-15:30 I7-3 First-principles investigations of molecular functions

Takahisa Ohno

Computational Materials Science Center, National Institute for Materials Science, Japan

Graduate School of Pure and Applied Science, University of Tsukuba, Japan

15:30-15:45 O7-1 Effects of deposition dynamics on thin film growth: An MD-KMC hybrid simulation study

Jikeun Seo1, H.-Y. Kim2, S.-M. Kwon2, J.-S. Kim2

1Department of Ophthalmic Optics, Chodang University, Korea

2Department of Physics, Sook-Myung Women’s University, Korea

15:45-16:00 O7-2 Correlation between irregular surface geometry and certain electrochemical quantities in

poly-ortho aminophenol and polypyrrole

N. Bahrami Panah1, M. Gh. Mahjani2, M. Jafarian2

1Surface Coatings and Corrosion Department, Institute for Colorants, Paint & Coatings, Iran

2Chemistry Department, K. N. Toosi University of Technology, Iran


Session Materials Structure Simulation

Chair : Dr. R. V. Belosludov (IMR, Japan) 16:15-16:45 I8-1 First-principles study on structures of Ag/Si(111) and Au/Si(111) surfaces and related topics

S. Watanabe1,2, Y. Nakamura, N. Sasaki, M. Noda

1Department of Materials Engineering, The University of Tokyo, Japan

2CREST, Japan Science and Technology Agency, Japan

16:45-17:15 I8-2 Multi-scale modeling approach to structural materials for future fusion power plants:

advances

and challenges

D. Nguyen-Manh, M. Yu. Lavrentiev, S. L. Dudarev

EURATOM/UKAEA Fusion Association, Culham Science Center, UK

17:15-17:45 I8-3 Atomistic structure evolution in nano-scaled materials

Eun Cheol Do, Byeong-Joo Lee

Department of Materials Science and Engineering, Pohang University of Science and

Technology, Korea

17:45-18:00 O8-1 Crystal morphology and surface energy anisotropy

M. Kim1, G.-C. Yi2, Ki-Jeong Kong3

1Department of Materials Science and Engineering, Seoul National University, Korea

2Department of Materials Science and Engineering, Pohang University of Science and

Technology, Korea

3Korea Research Institute of Chemical Technology, Korea

18:00-18:15 O8-2 Theoretical study of the structural, mechanical and electronic properties in borides

R. Sahara1, H. Kojima1, T. Shishido1, A. Nomura1, K. Kudou2, S. Okada3,

V. Kumar1,4, K. Nakajima1, Y. Kawazoe1


2Faculty of Engineering, Kanagawa University, Japan

3Faculty of Engineering, Kokushikan University, Japan

4Dr. Vojay Kumar Foundation, India

September 16 2007, Sun.

Session Surface and Thin Films II

Chair : Dr. T. Ohno (NIMS, Japan) 9:00-9:30 I7-4 First-principles calculations and experiments for Si surface nanostructures

H. W. Yeom

Center for Atomic Wires and Layers, Yonsei University, Korea

9:30-10:00 I7-5 Growth of thin films, nanowires, nanotubes by self assembly of charged nanoparticles during

chemical vapor deposition

Nong-Moon Hwang

Department of Materials Science and Engineering, Seoul National University, Korea

10:00-10:15 O7-3 Interaction of polar molecules with the Si(001) surface and bias-dependent STM images

Hanchul Kim and Yong-Sung Kim

Korea Research Institute of Standards and Science, Daejeon 305-600, Korea

10:15-10:30 O7-4 Two-stage rotation mechanism for group-V precursor dissociation on Si (001)

Jian-Tao Wang1, C. F. Chen2, E. G. Wang1, Ding-Sheng Wang1, H. Mizuseki3, Y. Kawazoe3

1Institute of Physics, Chinese Academy of Sciences, China

2Department of Physics, University of Nevada, USA

3Institute for Materials Research, Tohoku Univerisity, Japan

10:30-10:45 O7-5 Theoretical ab initio and DFT studies on interactions of small molecules with metal, metal

oxide and graphite surfaces

Nurbosyn U. Zhanpeisov, Hiroshi Fukumura

Department of Chemistry, Tohoku University, Japan


Session Oxide for future electronic devices II

Chair : Prof. U. V. Waghmare (JNCASR, India) 11:00-11:15 O4-1 Development of accelerated large-scale quantum chemical molecular dynamics program and

its application to oxides for electronic devices

Akira Endou1, K. Serizawa1, K. Ogiya1, H. Onuma1, T. Onodera1, C. Lv1, H. Tsuboi1,

M. Koyama1, N. Hatakeyama1, H. Takaba1, M. Kubo1, C. A. Del Carpio1, A. Miyamoto1,2

1Department of Applied Chemistry, Tohoku University, Japan

2New Industry Creation Hatchery Center, Tohoku University, Japan

11:15-11:30 O4-2 Fermi level pinning and dielectric response at the metal oxide interface

Eunae Cho, Bora Lee, Seungwu Han

Department of Physics, Ewha Womans University, Korea

11:30-11:45 O4-3 First-principles study of native defects in anatase TiO2

Sutassana Na-Phattalung1,2, M. F. Smith1, Kwiseon Kim3, Mao-Hua Du3,

Su-Huai Wei3, S. B. Zhang3, Sukit Limpijumnong1,2

1National Synchrotron Research Center, Thailand

2School of Physics, Suranaree University of Technology, Thailand

3National Renewable Energy Laboratory, USA

11:45-12:00 O4-4 Theoretical study on the ferroelectric domain wall motion

Young-Han Shin1, Byeong-Joo Lee,1 and Andrew M. Rappe2

1Department of Materials Science, Pohang University of Science and Technology, Korea

2Department of Chemistry, University of Pennsylvania, USA

12:00-12:15 Closing

POSTER PRESENTATIONS

P1-01. Simulation of color naming bysSome mathematical models

Ali Moghani1

1 Department of Color Physics, Institute for Colorants Paint &Coating (ICPC), Tehran, Iran

P1-02. Hyperfine structure calculations through all-electron mixed-basis method

M. S. Bahramy1, M. H. F. Sluiter2, Y. Kawazoe1

1 Institute for Materials Research, Tohoku University, Sendai, 980-8577 Japan

2 Department of Materials Science and Engineering, Delft University of Technology,

Mekelweg 2, 2628CD Delft, The Netherlands

P1-03. First principles calculations of C(KVV) Auger spectra of small hydrocarbon molecules using T-matrix theory

Y. Noguchi1, S. Ishii2, K. Ohno2, I. Solovyev1, and T. Sasaki1

1 Computational Materials Science Center, National Institute for Materials Science,

1-2-1 Sengen, Tsukuba, Ibaraki 305-0047, Japan

2 Department of Physics, Graduate School of Engineering, Yokohama National University,

79-5 Tokiwadai, Hodogaya, Yokohama 240-8501, Japan

P1-04. de Novo QSAR of tyrosinase inhibitors by density functional theory

F. A. Pasha1, M. Mudassar, Seung Joo Cho

1 Computational Science Center, KIST, Korea

P1-05. Finding a potential DFT and a proper approach for quantum mechanical study of hydrogen bonded system

Md Tauhidul Islam Bhuiyan 1, Manik Kumer Ghosh, Cheol Ho Choi, Mu Sang Lee

1 Department of Chemistry, Kyungpook National University, Daegu, Republic of Korea

P1-06. Relativistic many-electron calculations for L2,3 x-ray absorption spectra of 3d transition metal compounds

Hidekazu Ikeno1, Fumiyasu Oba1, Isao Tanaka1

1 Department of Materials Science and Engineering, Kyoto University, Japan

P1-07. Ab initio spin-polarized GW calculations of alkali-metal clusters using all-electron approach

S. Ishii1, Y. Noguchi2, K. Ohno1, I. Solovyev2, T. Sasaki2

1 Department of Physics, Yokohama National University, Japan

2 Computational Materials Science Center, National Institute for Materials Science, Japan

P2-01. Von Neumann equation study on time-dependent inelastic transport in nanoscale devices

Koji Yamada1 2, Takahiro Yamamoto, and Kazuyuki Watanabe

1 Department of Physics, Tokyo University of Science, Tokyo, Japan

2 CREST-JST

P2-02. Electron transport properties of free-base porphyrin molecular systems: effects of isomer and contact

structure

Sang Uck Lee1, Rodion V. Belosludov, Hiroshi Mizuseki , Yoshiyuki Kawazoe

1 Institute for Materials Research, Tohoku University, Sendai, 980-8577, Japan

P2-03. Application of carbon nanotube as a nano-device: Zener and Esaki diode

Sang Uck Lee1, Mohammad Khazaei1, Rodion V. Belosludov1, Fabio Pichierrib2, Hiroshi Mizuseki1,

Yoshiyuki Kawazoe1


2 COE Laboratory, Tohoku University, Sendai, 980-8577, Japan

P2-04. Modeling and simulation of Si nanowire transistor

Vu Ngoc Tuoc1, D. Vasileska2

1 Institute of Engineering Physics (IEP), Hanoi University of Technology, Hanoi 10000, Vietnam,

2 Institute of NanoElectronic, Department of Electrical Engineering,

Arizona State University, Tempe 85287-5706, USA

P2-05. Tunneling properties of ultra-thin SiO2 barriers: a first-principles study

Eunjung Ko1 , Hyoung Joon Choi

1 Department of Physics and IPAP, Yonsei University, Korea

P2-06. Tungsten silicide gate etching with high selectivity and low etch rate micro-loading in the capacitive coupled

plasma

Yong-Deuk Ko1, Jin-Han Choi2, Hui-Gon Chun3

1 University of Ulsan, Ulsan, Korea, 680-749 2 15050 Springwood Dr. Frisco, TX 75035 U.S.A. 3 ReMM, University of Ulsan, Ulsan, Korea, 680-749

P2-07. Conductance fluctuations in mesoscopic spin Hall effect

W. Ren1,2, Z. Qiao2, J. Wang2, Q. Sun3, H. Guo4

1 Dept. of Physics, Hong Kong University of Science and Technology, Hong Kong, China

2 Dept. of Physics and the Center for Theoretical and Computational Physics, The University of Hong Kong,

Hong Kong, China

3 Beijing National Laboratory for Condensed Matter Physics and Institute of Physics, Chinese Academy of

Sciences, Beijing, China

4 Dept. of Physics, McGill University, Montreal, Quebec, Canada

P2-08. Half-metallicity at the Heusler alloy Co2Cr0.5Fe0.5Al(001) surface and its interface with GaAs(001)

Sareh Zarei, Zohre Hafari, S. Javad Hashemifar, H. Akbarzadeh1

1 Dept. of Physics, Isfahan University of Technology, Isfahan, Iran

P2-09. Electron transport properties of carbon nanotubes-zinc metal junctions

M. Khazaei1, S. U. Lee1, F. Pichierri2, Y. Kawazoe1

1 Institute for Materials Research, Tohoku University, Sendai 980-8577, Japan

2 Department of Applied Chemistry, Tohoku University, Sendai 980-8579, Japan

P2-10. Strain effects, carrier distributions, and electronic properties of multiple vertically stacked InAs/GaAs

self-assembled quantum dots

D. I. Lee1, J. H. Jung1, J. T. Woo1, D. U. Lee1, T. W. Kim1, K. H. Yoo2

1 Division of Electronics and Computer Engineering, Hanyang University, Seoul, Korea 2 Department of Physics and Research Institute of Basic Sciences, Kyung Hee University, Seoul, Korea

P2-11. Polarization effects and electronic structures in InxGa1-xN/GaN single quantum wells

H. Y. Kwon1, H. J. Kim1, T. W. Kim1, K. H. Yoo2, S. B. Bae3, K. S. Lee3

1 Division of Electronics and Computer Engineering, Hanyang University, Seoul, Korea

2 Department of Physics and Research Institute of Basic Sciences, Kyung Hee University, Seoul, Korea

3 Electronics and Telecommunications Research Institute, Daejeon 305-700, Korea

P3-01. First-principles investigation for the transport properties of single wall carbon nanotube

Ayumu Sugiyama1, Dam Hieu Chi, Nguyen Tha, Cuong, Taisuke Ozaki, Tadaoki Mitani 1 School of Knowledge Science, JAIST 1-1 Asahidai Nomi Ishikawa 923-1292 Japan

P3-02. Enhanced CO-O2 coadsorption for CO oxidation on unsupported Au25Ag30 nanoclusters

C. M. Chang1, C. Cheng2, C. M. Wei3

1 Department of Physics, National Dong Hwa University, Hualien, Taiwan.

2 Department of Physics, National Cheng Kung University, Tainan, Taiwan.

3 Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei, Taiwan.

P3-03. Local modification of electronic structure of carbon nanotube by the encapsulated ion.

W. I. Choi1, G. Kim2, J. Ihm1

1 Department of Physics and Astronomy, Seoul National University, Korea 2 BK21 Physics Research Division and Institute of Basic Science, SungKyunKwan University, Suwon

440-746,Korea

P3-04. How can we make stable single atomic linear chains? Gold-cesium binary subnanowires as an example e of

charge-transfer-driven alloying approach

Young Cheol Choi1,, Han Myoung Lee, Woo Youn Kim, S. K. Kwon, Eun Cheol Lee, Dong Young Kim,

Anupriya Kumar, Kwang S. Kim 1 Center for Superfunctional Materials, Department of Chemistry and Department of Physics, Pohang

University of Science and Technology, San 31, Hyojadong, Namgu, Pohang 790-784, Korea

P3-05. Vibrational modes and infrared spectra of zigzag and chiral single-walled carbon nanotubes from first-

principles calculations

Jian Zhou1, Jinming Dong1 1 Group of Computational Condensed Matter Physics, National Laboratory of Solid State Microstructures

and Department of Physics, Nanjing University, Nanjing 210093, P. R. China

P3-06. Assembling of Mo-S nanowires from clusters and effect of iodine doping

P. Murugan1, Vijay Kumar1 2, Yoshiyuki Kawazoe1, Norio Ota3

1 Institute for Materials Research, Tohoku University, Aoba-ku, Sendai 980-8577, Japan

2 Dr. Vijay Kumar Foundation, 1969 Sector 4, Gurgaon 122001, Haryana, India

3 Hitachi Maxell Ltd., 2-18-2, Iidabashi, Chiyoda-ku, Tokyo 102-8521, Japan

P3-07. Structure, stability, and aggregation of carbon-vacancies in carbon nanotubes

Tae Kyung Lee1, Byung ki Ryu1, In Ho Lee2, and Kee Joo Chang1 1 Department of Physics, Korea Advanced Institute of Science and Technology, Daejeon 305-701, Korea 2 Korea Research Institute of Standards and Science, Daejeon 305-600, Korea

P3-08. Does the “Superatom” exist in halogenated aluminum clusters?

Jaehoon Jung1, Young-Kyu Han

1 Computational Chemistry Laboratory, Corporate R&D, LG Chem, Ltd., Yuseong, Daejeon 305-380, Korea

P3-09. Tuning ferroelectricity of niobium clusters by oxygen chemisorption

Wei Fa1, Jinming Dong1

1 National Laboratory of Solid State Microstructures and Department of Physics,

Nanjing University, Nanjing 210093, China

P3-10. DFT study on magnesium-based clusters: the role of yttrium for the formation of Mg-Cu-Y alloy system

Masae Takahashi1, Mikio Fukuhara, Akihisa Inoue, and Yoshiyuki Kawazoe

1 Institute for Materials Research, Tohoku University, Sendai 980-8577, Japan

P3-11. Cycloadditions of O3 and 1,3-butadiene onto (5,5) SWNT sidewalls: the SIMOMM study

Heechol Choi1, Cheol Ho Choi 1 Department of Chemistry and Center for Advanced Materials (BK21), Kyungpook National University,

Korea

P3-12. Abstract electronic structures and field emission properties of boron-nitride nanotubes

Noejung Park1, Changwon Park2 ,Binghai Yan3

1 Department of Physics, Dankook University, Korea

2 Department of Physics ands Astronomy, Seoul National University, Korea

3 Center for advanced study and department of physics, Tsinghua University, Beijing, China

P3-13. Unconventional fullerenes C64X4 and C66X4 (X = H, F, Cl): first-principles density functional calculations

Gang Su1, Qing-Bo Yan, Qing-Rong 1 ZhengCollege of Physical Sciences, Graduate University of Chinese Academy of Sciences, P.O. Box 4588,

Beijing 100049, China

P3-14. Hydrogen adsorption on Pd clusters

H. W. Lee1, C. M. Chang

1 Department of Physics, National Dong Hwa University, Hualien, Taiwan

P3-15. Magic structures of [110] silver nanowires and negative differential resistance of carbon nanotube electrodes

with asymmetric coupling phenomena

Woo Youn Kim1 , Seung Kyu Min, Mina Park, S. K. Kwon, and Kwang S. Kim 1 National Creative Research Initiative Center for Superfunctional Materials, Department of Chemistry,

Division of Molecular and Life Sciences, and Department of Physics, Pohang University of Science and

Technology, San 31, Hyojadong, Namgu, Pohang 790-784, Korea

P3-16. Density functional study of structural distortion in yttrium clusters

N.S. Venkataramanan1, P. Murugan2, A. Suvitha2, Y. Kawazoe2 1 National Institute of Advanced Industrial Science and Technology (AIST), 4-2-1, Nigatake, Sendai, Japan 2 Institute of Material Research(IMR), Tohoku University, Aoba-ku, Sendai 980- 8577, Japan

P3-17. Theoretical study of microspic solvation of LiCl in water cluster: LiCl(H2O)n (n=1–9)

Manik Kumer Ghosh1, Cheol Ho Choi 1 Department of Chemistry, Kyungpook National University, Korea

P3-18. Ab initio studies of the behavior of hydrogen adsorption on cubical rhodium clusters

Y. C. Bae1, V. Kumar2, H. Osanai1, Y. Kawazoe3

1 Codec Co. Ltd., Japan

2 Dr. Vijay Kumar Foundation, India

3 Institute for Materials Research, Tohoku University, Japan

P3-19. Strain distributions of self-assembled CdxZn1-xTe quantum wires grown on ZnTe layers

J. H. You1, J. H. Jung1, J. T. Woo1, T. W. Kim1, K. H. Yoo2, H. S. Lee3, H. L. Park3

1 Division of Electronics and Computer Engineering, Hanyang University, Seoul, Korea

2 Department of Physics and Research Institute of Basic Sciences, Kyung Hee University, Seoul, Korea

3 Institute of Physics and Applied Physics, Yonsei University, Seoul, Korea

P3-20. Electronic structure calculations of the water effect on carbon nanotubes electronic devices

D. Sung1, N. Park2, S. Hong1

1 Department of Physics and Institute of Fundamental Physics, Sejong University, Seoul 143-747, Korea

2 Department of Applied Physics, Dankook University, Seoul 140-714, Korea

P3-21. Effect of temperature on the atomic distribution of Silver-Palladium bimetallic cluster

H. Y. Kim1, J. H. Ryu1, H. M. Lee1

1 Dept. of Materials Science and Engineering, Korea Advanced Institute of Science and Technology, Korea

P3-22. Study on solid to liquid transition region of the Ag-Pd bimetallic nanocluster at various compositions through

collision

D. H. Kim1, H. Y. Kim1, H. G. Kim1, J. H. Ryu1, H. M. Lee1


P3-23. New technique of basin-hopping Monte Carlo for finding global optimization: structure of pure and bimetallic

nanoclusters

H. G. Kim1, H. Y. Kim1, D. H. Kim1, J. H. Ryu1, H.M. Lee1


P3-24. Collision and surface segregation in the bimetallic nanocluster: density functional theory and molecular

dynamics simulation

J. H. Ryu1, H. Y. Kim1, H. G. Kim1, D. H. Kim1, H.M. Lee1


P3-25. Quantum confinement of crystalline silicon nanotubes: implication to modulation doping

Binghai Yan, Gang Zhou, Xiao Cheng Zeng, Bing-Lin Gu, and Wenhui

Department of Physics,Tsinghua University, Beijing 100084,China;

Departments of Chemistry, University of Nebraska, Lincoln, NE 68588,USA

P4-01. Photo-sensitivity of shallow donor resonance in ZnO: VO-H2 complex model

Yong-Sung Kim1

1 Korea Research Institute of Standards and Science, Yuseong, Daejeon, 305-600, Korea

P4-02. Secondary electron emission and sputtering characteristics of MgO surfaces

Hyo-Shin Ahn1, Eunae Cho1,Tae-Eun. Kim1, Seungwu Han1,Youngmi Cho2, Changwook Kim2

1 Department of Physics, Ewha Womans University, Korea

2 Samsung SDI, Korea

P4-03. GW calculation of the quasi-particle energy of ferroelectric ABO3-type perovskite oxides

M. S. Kim1, M. S. Choi, H. H. Nahm, C. H. Park 1 Research Center for Dielectric and Advanced Matter Physics, Department of Physics, Pusan National

University, Busan, Korea

P4-04. Dielectric responses of ultrathin oxide film and metal/oxide interface

Bora Lee1, Seungwu Han

1 Department of Physics, Ewha Womans University, Korea

P4-05. The study of iron oxide thin films with iron pentacarbonyl as precursor using MOCVD method

J.-Y. Lee1, B.-C.Kang, and J.H.Boo

1 Department of Chemistry, Sungkyunkwan University, Suwon 440–746, South Korea

P4-06. First-principles study of phase stability of HfO2 with doping

Choong-Ki Lee1, Miran Jhi1, Hyo-Sug Lee2, and Seungwu Han1

1 Department of Physics, Ewha Womans University, Seoul 120-750, Korea

2 Samsung Advanced Institute of Technology, Suwon 440-660, Korea

P4-07. Schottky barrier height and charge transfer at metal/oxide interfaces : an ab initio study

Eunae Cho1, Seungwu Han

1 Department of Physics, Ewha womans University, Korea

P4-08. First-principles study of resistance switching phenomenon in SrTiO3 and NiO

Sang Ho Jeon1, Bae Ho Park1, Seungwu Han2,

1 Depart of Physics, Konkuk University, Korea

2 Department of Physics , Ewha Womans University, Korea

P 4-09. Reducible and nonreducible defect clusters in tin-doped indium oxide: revision of current

T.M. Inerbaev1, R. Sahara1, H. Mizuseki1, Y. Kawazoe1, and T. Nakamura2


2 IMRAM, Tohoku University, Sendai, 980-8577, Japan

P5-01. Ab initio studies on interaction between carbon nanotubes and various organic molecules

Sohee Park1, Ki-Jeong Kong, Hye-Mi So, Jeong-O Lee, and Hyunju Chang

1 Fusion Biotechnology Research Center., Korea Research Institute of Chemical Technology, Korea

P6-01. Configuration entropy as one of the main gel-forming factors for inclusion compounds

O. S. Subbotin1, V. R. Belosludov1, R. V. Belosludov2, Y. Kawazoe2, J. Kudoh3

1 Institute of Inorganic Chemistry, SB RAS, Novosibirsk, Russia

2 Institute for Materials Research, Tohoku University, Sendai, Japan

3 Center for Northeast Asia Studies of Tohoku University, Sendai, Japan

P6-02. Possibility of self-preservation effect in hydrogen hydrates

O. S. Subbotin1, V. R. Belosludov1, R. V. Belosludov2, H. Mizuseki2, Ikeshoji3 ,Y. Kawazoe2, J. Kudoh4

1 Institute of Inorganic Chemistry, SB RAS, Novosibirsk, Russia

2 Institute for Materials Research, Tohoku University, Sendai, Japan

3 Research Institute for Computational Sciences, National Institute of Advanced Industrial Science and

Technology (AIST), Tsukuba, Japan

4 Center for Northeast Asia Studies of Tohoku University, Sendai, Japan

P6-03. Development of thermoelectric material Ba8AlxGayGa30-x-y based on the first-principle electronic

structure calculation

T.Uemura1,K. Akai2, K. Kishimoto1, K. Koga3, H. Takagi4, T. Koyanagi1, M. Matsuura5

1 Graduate school of Science and Engineering, Yamaguchi Univ.

2 Media and Information Technology Center, Yamaguchi Univ., Japan

3 Fac. of Science and Engineering, Tokyo Univ. of Science, Yamaguchi, Japan

4 Dep. of Electrical Engineering, Ube National College of Technology, Japan

5 Yamaguchi Study Center, The Univ. of The Air, Japan

P6-04. Hydrogen production from Cu/YSZ cermet prepared by mechanical alloying method for high temperature

electrolysis of steam

Kyoung Hoon Kang1, Hyun Seung Hong, Jong Min Kim, Sang Kuk Woo

1 Plant Engineering Center, Institute for Advanced Engineering(IAE)

2 Hydrogen Energy Reasearch Center, Korea Institute of Energy Research(KIER)

P6-05. Electronic structure of manganese dioxide containing noble metals (Ir, Ag) for seawater electrolysis electrode

B. S. Kim1, D. Y. Lee1, M. W. Oh1, S. D. Park1, H. W. Lee1, W. S. Chung2

1 AMARL Korea Electrotechnology Research Institute, Korea, KIST, Korea 2 School of Material Science and Engineering, Pusan National University, Korea

P6-06. A study on the thermal properties of CNT reinforced semiconductive shield materials in power cables

Hoon Yang1, Dae-Hee Park

1 Dept. of Electronic Material Eng., Wonkwang Univ., Iksan, South Korea

P6-07. High-capacity hydrogen storage media based on titanium-decorated functional groups

Hoonkyung Lee, Manh Cuong Nguyen, Jisoon Ihm1

1 School of Physics and Astronomy, FPRD, and Center for Theoretical Physics, Seoul National University,

Seoul, 151-747, Korea.

P6-08. Superconductivity of renewable electrical energy superconducting precursor

Sang Heon Lee1, Yong Choi2

1 Department of Electronic Engineering, Sun Moon University

2 Department of Electromaterial Engineering, Sun Moon University

P6-09. Lithium diffusion in first-stage lithium-graphite intercalation compound from first-principles

K. Toyoura1, Y. Koyama2, A. Kuwabara1, F. Oba1, I. Tankaka1

1 Department of Materials Science and Engineering, Kyoto University, Japan

2 International Innovation Center, Kyoto University, Japany

P6-10. First-principles electronic structure study on nano-cage network materials

K. Akai1, K. Kishimoto2, K. Koga3, H. Takagi4, T. Koyanagi2, M. Matsuura5

1 Media and Information Technology Center, Yamaguchi University, Japan

2 Graduate school of Science and Engineering, Yamaguchi University, Japan

3 Faculty of Science and Engineering, Tokyo University of Science, Yamaguchi, Japan

4 Department of Electrical Engineering, Ube National College of Technology, Japan

5 Yamaguchi Study Center, The University of The Air, Japan

P7-01. Impurity-pinning and nanostructure shape selection in sputter-roughening of inhomogeneous surfaces

: a two-field model

H.C. Kang1, E.S. Tok2, S.W. Ong1

1 Department of Chemistry, National University of Singapore, Singapore

2 Department of Physics, National University of Singapore, Singapore

P7-02. Atomic structures and theoretical scanning tunneling microscopy images for the initial oxidation of Si(001)

Yun Hee Chang1, Eunkyung Hwang, Ja-Yong Koo, Hanchul Kim 1 Korea Research Institute of Standards and Science, P. O. Box 102, Yuseong, Daejeon 305-600, Korea

P7-03. Surface reconstructions of the InP(111)A surface

Hongsuk Yi1

1 Supercomputing Center, Korea Institute of Science and Technology Information, Korea

P7-04. Barrierless dissociation of nitirc oxide on the Si(001) surface: first-principles molecular dynamics simulation

Sukmin Jeong1

1 Department of Physics, Chonbuk National University, Korea

P7-05. Synthesis and electrochemical characterization of poly (ortho aminophenol-co-pyrrole) thin films

N. Bahrami Panah1 1 Surface Coatings and Corrosion Department, Institute for Colorants, Paint & Coatings, Tehran, Iran

P7-06. Comparison between the anticorrosive performance of conductive polymers as primers and modified epoxy

materials via electrochemical techniques

N. Bahrami Panah1 1 Surface Coatings and Corrosion Department, Institute for Colorants, Paint & Coatings, Tehran, Iran

P7-07. Surface SN2 reaction of methanol on chlorinated Si(100)-2ⅹ1 surface

Ji Eun Cho1, Cheol Ho Choi

1 Department of Chemistry, Kyungpook National University, Daegu 702-701, Korea

P7-08. Theoretical study of bonding configuration between mold and anti-sticking layer in UV-nanoimprint

lithography

Jeewon Kang1, Min Hee Park, Yoon Sup Lee 1 Department of Chemistry and School of Molecular Science (BK21), KAIST, 373-1, Daejeon, 305-701,

Korea

P7-09. Oxygen ions of TiO2-terminatied SrTiO3(001) surfaces: the key factor for water dissociation

Feng Lin1, Wenhui Duan, Gang Zhou

1 Department of Physics, Tsinghua University, Beijing 100084, People's Republic of China

P7-10. Electronic structure of graphene layers on SiO2 surface

Yong-Ju Kang1, Joongoo Kang, Kee Joo Chang 1 Department of Physics, Korea Advanced Institute of Science and Technology, Daejeon 305-701, Korea

P7-11. Synthesis of thin YSZ films by electrostatic spray deposition

H. T. Kwon1, B. Kwon, J. Kim

1 College of Environment and Applied Chemistry, Kyung Hee University, Korea

P7-12. (Mg-Al) hydrotalcite thin film prepared from a sol-gel technique

M.R. Othman1, J. Kim2, W.J.N. Fernando1 1 School of Chemical Engineering, Universiti Sains Malaysia, 14300 Nibong Tebal, Penang, Malaysia. 2 College of Environment and Applied Chemistry, Kyung Hee University, Yongin, 449-701, Korea

P7-13. Molecular dynamics simulation of re-deposition effect on kinetic roughening by high energy Ar bombardment

Sang-Pil Kim1 2, Kwang-Ryeol Lee1, J.-S. Kim3, Yong-Chae Chung2

1 Computational Science Center, KIST, Seoul,Korea

2 Division of Advanced Materials Science Engineering, Hanyang University, Seoul, Korea

3 Department of Physics, Sook-Myung Women’s University, Seoul, Korea

P7-14. The characteristics of surface about a post treatment of annealing BN films

J. W. Moon1 2, J. J. Rha1 , S. C. Kwon1 , Y. C. Hwang1, I. S. Lee2

1 Surface Engin. Dept. Korea Institute of Machinery and Materials

2 Advanced materials Engin. Dept. Dong-eui University

P7-15. Adsorption reactions of trimethylgallium and arsine on H/Si(100)-2ⅹ1 surface: theoretical prediction of

initial reactions for atomic layer deposition of GaAs

Manik Kumer Ghosh1, Cheol Ho Choi1

1 Department of Chemistry, Kyungpook National University, Korea

P7-16. Metallic nitride coatings using hybrid pulsed arc and gas plasma processing

S. Y. Chun1 1 Department of Advanced Materials Science and Engineering, Mokpo National University, Korea

P7-17. Effect of target bias voltage on gold films using plasma based ion implantation

S. Y. Chun1 1 Department of Advanced Materials Science and Engineering, Mokpo National University, Korea

P7-18. Surface hardening and microstructure of ion-irradiated Fe-Cr alloy

C. Shin1, H. H. Jin

1 Nuclear Materials Center, Korea Atomic Energy Research Institute, Korea

P7-19. First-principles Investigations on vacancy of Ge in strained condition

J.-H. Choi1, S.-C. Lee, K.-R. Lee 1 Computational Science Center, Korea Institute of Science and Technology, Seoul, 130-650, Korea

P7-20. The roughness of diamond (001) surface

L. F. Xu1, H. X. Yang, Z. Fang1, C. Z. Gu1, S. B. Zhang2

1 Institute of Physics, Chinese Academy of Sciences, P.O. Box 603, Beijing 100080, China

2 National Renewable Energy Laboratory, Golden, Colorado 80401, USA

P7-21. Atomic and electronic structure of the C60/KBr(100) surface: density-functional theory calculations

S. C. Jung1, M. H. Kang 1 Department of Physics, Pohang University of Science and Technology, Pohang 790-784, Korea

P7-22. Behavior of boron into Si(100) by plasma source ion implantation for ultra-shallow junctions

Woo-Jung Lee1, K. S. Cheong2, K. M. Kim3, Y. S. Lee1, S. K. Rha2, W. J. Lee3

1 Department of Information Communication Engineering, Hanbat National University, Korea

2 Department of Materials Engineering, Hanbat National University, Korea. 3 Department of Advanced Materials Engineering, Sejong University, Korea

P7-23. First-principles study on segregation and ordering at Cu75Pt25(111) surface

K. Yuge1, A. Seko, A. Kuwabara, F. Oba, I. Tanaka 1 Department of Materials Science and Engineering, Kyoto University, Kyoto, Japan

P7-24 DFT studies of n-alkyl cyanobiphenyl nematogens on binding to metal wire

A. Suvitha1, P. Murugan, H. Nejo, H. Mizuseki, Y. Kawazoe

1 Institute for Materials Research, Tohoku University, Senda 980-8577, Japan

P7-25. An investigation on CO/Pt(111) puzzle with two different functionals: BLYP and PBE

M. Alaei, H. Gholizadeh, H. Akbarzadeh1

1 Dept. of Physics, Isfahan University of Technology, Isfahan, Iran

P7-26. Ab initio study of electronic structure of the CO-adsorbed Ge(100) surface

J. Ryou, D. Sung, S. Hong1

1 Department of Physics and Institute of Fundamental Physics, Sejong University, Seoul 143-747, Korea

P8-01. Study of the full non-rigid group of tetramethylethylene

Ali Moghani1

1 Department of Color Physics, Institute for Colorants Paint &Coating (ICPC), Tehran, Iran

P8-02. Development of reaction time accelerated molecular dynamics for investigating chemical reaction in

large-scale systems

H. Takaba1, S. Hayashi2 1, H. Zhong1, H. Malani 1，R. Sahnoun1，M. Koyama1，H. Tsuboi1，

N. Hatakeyama1，A. Endou1，M. Kubo1，C. A. Del Carpio1，A. Miyamoto3 1 1 Department of Applied Chemistry, Graduate School of Engineering Tohoku University, Japan 2 Hayashi Office, Japan 3 New Industry Creation Hatchery Center Tohoku University, Japan

P8-03. Effects of energy dispersion of incident atoms on the atomic structure of ta-C films: a molecular dynamics

study

K. S. Kim1 2, S. C. Lee1, K. R. Lee1, P. R. Cha2 1 Computational Science Center, KIST, Seoul, Korea 2 School of Advanced Materials Engineering, Kookmin University, Seoul, Korea

P8-04. Theoretical studies on pillared covalent organic frameworks for the hydrogen storage material

Daejin Kim1, Dong Hyun Jung1, Seung-Hoon Choi1, Sang Beom Choi2, Jihye Yoon2, Young Ho Jhon2,

Jaheon Kim2

1 Insilicotech Co. Ltd., Korea

2 Department of Chemistry, Soongsil University, Korea

P8-05. First-principles study on atomic and electronic structures and quantum transport properties of solid electrolyte

atomic switch

Z. C. Wang1 2, T. K. Gu1, T. Tada1 2, S. Watanabe1 2

1 Department of Materials Engineering, The University of Tokyo, Tokyo, Japan

2 CREST, Japan Science and Technology Corporation, Saitama, Japan

P8-06. Phase field simulation of the effects of anisotropic grain boundary energy on 2-D grain growth

Shinwoo Kim1, Long-Qing Chen2, Seong Gyoon Kim3

1 Department of Materials Engineering, Hoseo University, Korea

2 Department of Materials Science and Engineering, Penn State University, USA

3 Department of Materials Science and Engineering, Kunsan National University, Korea

P8-07. Electronic structures and phase stability of tantalum mononitride : an ab nitio study

Tae-Eun Kim1, Won-joon Son2, Hyo-Shin Ahn1, Seokmin Shin2, Seungwu Han1,

1 Department of Physics, Ewha Womans University, Seoul 120-750, Korea

2 School of Chemistry, Seoul National University, Seoul 151-747, Korea

P8-08. Structure and stacking-faults in Sr2Be2B2O7 Crystal

X. Y. Meng1, X. H. Wen1, G. L. Liu1

1 College of Sciences, Northeastern University, Shenyang 110004, China

P8-09. First-principles calculations on the electronic structures of PbTe with vacancies

H. S. Dow1, M. W. Oh2, B. S. Kim2, S. D. Park2, H. W. Lee2, D. M. Wee1

1 Dept. of Material Science and Engineering, KAIST, Deajeon, Rep. of Korea

2 AMARL, Korea Electrotechnology Research Institute, Changwon, Rep. of Korea

P8-10. Oxygen divacancy in perovskite oxides

Do Duc Cuong1, Jaichan Lee 1 School of Materials Science & Engineering, SungKyunKwan University, Suwon 440-746, Korea

P8-11. Strengthening mechanism of bcc Cu precipitate in bcc Fe: a molecular dynamics study

Jae-Hyeok Shim1, Young Whan Cho1, Brian D. Wirth2

1 Materials Science and Technology Research Division, Korea Institute of Science and Technology, Seoul

136-791, Republic of Korea

2 Department of Nuclear Engineering, University of California, Berkeley, CA 94720, USA

P8-12. Computational study of Sr under high pressure

A. Phusittrakool1, S. Vannarat1, T. Bovornratanaraks2, U. Pinsook2

1 Large scale simulation research laboratory, NECTEC, Thailand

2 Department of Physics, Chulalongkorn University, Thailand

P8-13. Simulated adsorption and diffusion of gases through mesoporous materials by using a convective flow model

M. R. Othman1, J. Kim2 1 School of Chemical Engineering, Universitiy Sains Malaysia, 14300 Nibong Tebal, Penang, Malaysia. 2 College of Environment and Applied Chemistry, Kyung Hee University, Yongin, 449-701, Korea

P8-14. Phase transition of the Ge-Sb-Te(GST) ternary alloy system for the phase-change memory

Jino Im1, Jae-Hyeon Eom1, Jin-Woo Jung2, Young-Gui Yoon2, Ki-Min Park1, and Jisoon Ihm1

1 Department of Physics and Astronomy, Seoul National University, Seoul, Korea 2 Department of Physics, Chuna-Ang University, Seoul, Korea

P8-15. The dielectric properties of epitaxially strained perovskites : a first-principles study

Ong Phuong Vu1, Jaichan Lee 1 Department of Materials Science and Engineering, Sung Kyun Kwan University, Suwon, 440-746, Korea

P8-16. First-principles study of Bi2Te3 with defects

M. W. Oh1, S. D. Park1, B. S. Kim1, D. M. Wee2, and H. W. Lee1 1 Advanced Materials and Application Research Laboratory, Korea Electrotechnology Research Institute,

Korea 2 Department of Materials Science and Engineering, KAIST, Korea

P8-17. Electron localization in oxygen-deficient CeO2

Xiaoping Han, Jaichan Lee1

1 Department of Materials Science and Engineering, SungKyunKwan University, Suwon 440-746, Korea

P8-18. Thermal stabilities of caged silsesquioxane (POSS) by first-principles calculations

H. Abe, R. Note, M. Takahashi, Y. Kawazoe

Institute for Materials Research, Tohoku University, Japan

P8-19. Potential profiles and current hysteresis mechanisms in organic memory devices

J. H. Jung1, J. H. You1, T. W. Kim1

1 Advanced Semiconductor Research Center, Division of Electronics and Computer Engineering,

Hanyang University, Seoul 131-791, Korea

P8-20. Mobilities in organic materials dependent on device sizes and temperatures calculated by using a Monte-Carlo

smulation method

S. I. Song1, J. H. Jung1, T. W. Kim1

1 Advanced Semiconductor Research Center, Division of Electronics and Computer Engineering,

Hanyang University, Seoul 131-791, Korea

P8-21. Temperature dependence of elastic properties in FCC metals with a renormalized potential

R. Sahara1, H. Mizuseki1, K. Ohno2, Y. Kawazoe1


2 Yokohama National University, Japan

P9-01. Mechanical deformation of carbon nanotube by multiscale simulations

Chan Hyun Park1, Ki-Jeong Kong1, Hyunju Chang1, Jong Youn Park2, and Seyoung Im2

1 Korea Research Institute of Chemical Technology, KRICT, Korea 2 Department of Mechanical Engineering, Korea Advanced Institute of Science and Technology, Korea

P9-02. Influence of surfactants on silica particle growth in sol-precipiation process

Woo-Sik Kim1, Sung Min Kong1, Jong Min Kim2, Sang Mok Chang2, Inho Kim3, Kyo-Seon Kim4,

Jin Soo Kim1

1 Department of Chemical Engineering, Kyunghee University

2 Department of Chemical Engineering, Dong-A University

3 Department of Chemical Engineering, Chungnam National University,

4 Department of Chemical Engineering, Kangwon National University

P9-03. Synthesis of SiO2/ZrO2 core-shell particles by sol-gel process

Sung Kook Kim1, Jong Min Kim2, Sang Mok Chang2, Inho Kim3, Kyo-Seon Kim4, Jin Soo Kim1,

Woo-Sik Kim1

1 Department of Chemical Engineering, Kyunghee University

2 Department of Chemical Engineering, Dong-A University

3 Department of Chemical Engineering, Chungnam National University,

4 Department of Chemical Engineering, Kangwon National University

P9-04. Computational analysis on particle growth of TiO2 photocatalysts in diffusion flame reactor

Piyabutr Sunsap1, Dong-Joo Kim1, Tawatchai Charinpanitkul2, Woo-Sik, Kim3 and Kyo-Seon Kim1

1 Department of Chemical Engineering, Kangwon National University, Korea 2 Center of Excellence in Particle Technology, Faculty of Engineering, Chulalongkorn University, Thailand 3 Department of Chemical Engineering, Kyunghee University, Korea

P9-05. Numerical analysis on particle growth in pulsed SiH4 plasma process by discrete-sectional method Dong-Joo Kim1, Tawatchai Charinpanitkul2, Woo-Sik Kim3 and Kyo-Seon Kim1 1 Department of Chemical Engineering, Kangwon National University, Korea 2 Center of Excellence in Particle Technology, Faculty of Engineering, Chulalongkorn University, Thailand 3 Department of Chemical Engineering, Kyunghee University, Korea

I2-1

Nanomagnetism in Spintronics Materials

G.P. Das Department of Materials Science,

Indian Association for the Cultivation of Science,

Jadavpur, Kolkata 700032, INDIA

E-mail: [email protected]

While charge transport in conventional electronics is a robust property governed by semiclassical equations, spin-transport caused by the relative imbalance between spin-up and spin-down electrons is much more subtle, and governed purely by quantum mechanics. Adding this spin degree of freedom to electronics leads to significant improvement in the functionality as well as versatility of the novel GMR and TMR based spintronics devices. In order to have a microscopic understanding the origin of ferromagnetic (or antiferromagnetic) coupling in the metal-based or semiconductor-based spintronics materials, it is necessary to carry out large scale density functional simulations coupled with model Hamiltonian approach. In magnetic multilayers, confinement of electrons in a quantum well formed in the nonmagnetic layer by the spin-dependent potentials of the magnetic layers gives rise to the GMR effect which is exploited in the magnetoelectronic devices. More recently, a number of half-metallic ferromagnets based on III-V and II-VI semiconductors as well as oxides and other materials have been discovered, which are promising candidates as spintronics materials. In this talk, I shall present an overview of our current state of understanding of this emerging field, and shall highlight our recent results on some specific systems obtained using first-principles density functional calculations.

I2-2

Computational nano-materials design for semiconductor spintronics

K. Sato1, H. Katayama-Yoshida1 2 1Department of Computational Nano-materials Design, 2Department of Condensed Matter Physics, The Institute of

Scientific and Industrial Research, Osaka University, Osaka 567-0047, Japan

Tel: +81-66-879-8535, E-mail address: [email protected]

Based upon ab initio electronic structure calculation by Korringa–Kohn–Rostoker coherent-potential approximation (KKR-CPA) method within the local-density approximation (LDA), we propose the unified physical picture of magnetism and accurate calculation method of Curie temperature (Tc) in dilute magnetic semiconductors (DMSs) in II-VI and III-V compound semiconductors. The calculated Tc based on the magnetic force theorem and Monte Carlo simulation agree very well with he available experimental data for homogeneous system, such as (Ga,Mn)As, (Ga,Mn)P, (Ga,Mn)N, (Ga,Cr)N, and (Zn,Cr)Te.

We propose the crystal growth method for the three-dimensional Dairiseki-phase and one-dimensional Konbu-phase, which are caused by spinodal nano-decomposition. The spinodal nano-decomposition is responsible for high-Tc (or high blocking temperature (TB)) phase in the inhomogeneous DMS system. We design the position control method by the seeding using the top-down nano-lithography, and the shape control method by changing the vapor pressure in the bottom-up nanotechnology using the self-organization in order to fabricate the semiconductor nano-spintronics devices. We show the new crystal growth method for nano-magnets with 100 Tera-bit/inch2 densities by using the thermal non-equilibrium crystal growth methods such as MBE, MOCVD, or MOVPE. We also propose the new methodology to go beyond LDA to describe the highly correlated electron system by taking into account the self-interaction correction (SIC) to the LDA. We compare the calculated electronic structure with photoemission experiments and obtained very reasonable agreement with the experimental data. If time is available, we will discuss the computational nano-materials design for a new class of ferromagnetic materials without transition impurity such as C- or N-doped MgO, BaO, and CaO.

References (1) K. Sato, H. Katayama-Yoshida, Semicond. Sci. Technol. 17 (2002) 367. (2) K. Sato, W. Schweika, P. H. Dederichs, H. Katayama-Yoshida, Phys. Rev. B70, (2004) 201202 R.

(3) M. Toyoda, H. Akai, K. Sato and H. Katayama-Yoshida, Physica B 376 (2006) 647. (4) Van An Dinh, M. Toyoda, K. Sato, and H. Katayama-Yoshida, J. Phys. Soc. Japan, 75 (2006) 093705. (5) K, Sato, H. Katayama-Yoshida, and P.H. Dederichs, Jpn. J. Appl. Phys. 44 (2005) L948-L951. (6) T. Fukushima, , K. Sato, H. Katayama-Yoshida, and P. H. Dederichs, Jpn. J. Appl. Phys. 45 (2006) L416. (7) H. Katayama-Yoshida, K. Sato et. al., JMMM 310 (2007) 2070. (8) H. Katayama-Yoshida, K. Sato et. al., phys. stat. sol. (a) 204 (2007) 15.

I2-3

Design of Diluted Magnetic Semiconductor: Copper doped GaN

S.-C. Lee, K.-R. Lee, K.-H. Lee Computational Science Center, Korea Institute of Science and Technology, Seoul, 130-650, Korea


In diluted magnetic semiconductors (DMSs), according to Dietl et al’s [1] approach, doped transition metal

(TM) ions produce the localized magnetic moments and give rise to the spin splitting of valence band of host

semiconductors. The long range exchange interaction between the TM ions and the delocalized hole

stabilizes the ferromagnetic alignment of TM ions and the spin splitting of the valence band. The spin

polarized carriers are finally used for spin injection in spintronic devices.

Theoretical studies that aimed to design a new DMS material have focused mainly on the ferromagnetic

interaction between TM ions. [2-5] The high temperature ferromagnetism, however, is a necessary condition

not a sufficient one: a TM doped semiconductor can be used for a DMS only when the materials have spin

polarized carriers above room temperature.

In this authors study, electronic and magnetic properties of various transition metals doped GaNs have been

investigated. Interestingly, the authors found that Cu doped GaN was the most probable candidate that

satisfied the above mentioned criteria. The Fermi level of the Cu doped system was located antibonding t2g

state in non-magnetic calculation. The system was spontaneously spin polarized to reduce the number of

electrons in the antibonding state. The spin up electrons, which is fully occupied, felt the stronger potential

from the core and the orbital of spin up electrons were contracted. On the contrary, the spin down electrons,

which are not fully occupied, experienced the weaker potential and then expanded. The hybridization

between the expanded spin down electrons and p-state of nitrogen could be stronger and, as the result,

longer-ranged. Based on the studies of characteristics of chemical bond and hybridization, the authors

suggested another DMS candidate material. The details will be presented.

[1] T.Dietl,H.Ohno,F.matsukura,etal.,Science287,1019(2000).

[2] K.Sato,P.H.Dederichs,H.Katayama-Yoshida,etal.,J.Phys.:Condens.Matter 16,S5491(2004).

[3] M.Wierzbowska,D.Sanchez-Portal,andS.Sanvito,Phys.Rev.B70,235209(2004).

[4] S.Sanvito,G.Theurich,andN.A.Hill,J.Supercond.15,85(2002).

[5] S.Sanvito,P.Ordejon,andN.A.Hill,Phys.Rev.B63,165206(2001).

O2-1

First-principles simulation of magnetoresistance of magnetic tunnel junctions

Hyoung Joon Choi Department of Physics and IPAP, Yonsei University, Korea

Tel: +82-2123-2608, E-mail address: [email protected]

We present a first-principles study of magnetoresistance of magnetic tunneling junctions using a scattering-state method for quantum conductance in nanostructures. A typical system of interest consists of two semi-infinite ferromagnetic-metal blocks (Fe, Co, and their alloys) separated by an ultra-thin oxide layer. The thickness of the oxide layer is of nanometer-scale. In our method, the self-consistent Hamiltonian is obtained using ab-initio semi-core pseudopotentials and the local spin density approximation (LSDA) to the density functional theory (DFT). The electronic wavefunctions through the ultra-thin oxide layer, which are expanded with localized orbitals, are obtained directly from the Kohn-Sham equation, and then tunneling current is calculated from the transmissions of the wavefunctions. In this talk, we will discuss the tunneling resistance of Fe/MgO/Fe and other magnetic tunnel junctions for various oxide thickness and parallel and anti-parallel alignments of the magnetizations in the ferromagnetic-metal blocks. Computational resource for this work is provided by KISTI under the 8th Strategic Supercomputing Support Program.

I2-4

Intrinsic Current-Voltage Characteristics of Graphene Nanoribbon Transistors: A First Principles Study

Qimin Yan1, Bing Huang1, Jie Yu1, Fawei Zheng1, Ji Zang2, Jian Wu1,

Bing-Lin Gu1, Feng Liu2, and Wenhui Duan1 1 Department of Physics, Tsinghua University, Beijing 100084, China

2 Department of Materials Science and Engineering, UniVersity of Utah, Salt Lake City, Utah 84112

Tel: +86-10-6278-5577, E-mail address:

Graphene nanoribbons (GNRs) have recently attracted intensive interests, because they are recognized as a new class of materials in the carbon family as promising building blocks for molecular electronic, optoelectronic, and spintronic devices. Using extensive first-principles transport calculations, we determine the intrinsic current-voltage characteristics of GNR-based field effect transistor (FETs). We demonstrate that the GNR-FETs can exhibit On/OFF ratios in the order of 103 to 104, subthreshold swing of 60 meV per decade, and transconductance of 9.5×103 Sm-1. These high levels of performance are very similar to their counterpart FETs made from single-walled carbon nanotubes (SWNTs). However, the GNR-based devices will be potentially superior over SWNT-based devices with better control in designing and constructing device junctions with atomically smooth interface, and with ease of doping by manipulating edge termination.

I2-5

Electronic Transport in Graphitic Nanostructures with Structural Defects under Bias and Gate Voltages

Y. Nakazawa1 3, S. Souma2 3, T. Yamamoto1 3, K. Watanabe1 3 1 Department of Physics, Tokyo University of Science, 1-3 Kagurazaka, Shinjuku-ku, Tokyo162-8601, Japan

2 Department of Electric and Electronic Engineering, Graduate School of Engineering, Kobe University,

1-1 Rokko-dai, Nada-ku, Kobe 657-8501, Japan 3 CREST, Japan Science and Technology Agency, 4-1-8 Honcho, Kawaguchi, Saitama, 332-0012, Japan


Molecular electronics or nanoelectronics have been attracting great interest recently. In particular, graphitic nanostructures, such as carbon nanotubes (CNT) and graphene nano-ribbons (GNR) are expected to have ideal electronic and mechanical properties for nano-devices because of their ballistic-transport nature of electrons and mechanical stiffness of hexagonal network of carbon. However, it is necessary to understand the detailed electronic transport properties of nonideal graphitic nanostructures, e.g. those with imperfections such as structural defects or impurities and simultaneously clarify the role of gate voltage on the current-voltage characteristics to realize the nano-scale field-effect-transistors.

Motivated by these above, we have investigated the electronic transport properties of GNRs under bias voltages by the self-consistent tight-binding method with the Nonequilibrium Green’s function (NEGF) technique and those of CNTs with structural defects under gate voltages by the density-functional theory (DFT) together with the NEGF method.

We observed the linear-response I-V behavior within a certain finite bias voltage range, above which the current abruptly levels off. The mechanism of these I-V characteristics are successfully explained by the energy band structures of GNRs.[1] The local current distributions are found to be influenced dramatically even by a single lattice vacancy located along the edge of GNR. We also found that the zero-bias conductance of a CNT with a vacancy can be controlled easily by tuning gate voltage. The physical origin of the conductance change is attributed to the shift in the defect-induced electronic level by the gate voltage. We will present these results in detail and discuss the related phenomena including current-induced forces acting on adatoms of CNTs in the presentation.

References

[1] S. Souma, T. Yamamoto, and K. Watanabe, e-J. Surf. Sci. Nanotech. 4, 78 (2006).

O2-2

Electronic and magnetic properties of graphene nanoribbons

Young-Woo Son

Department of Physics, Konkuk University, Seoul, Korea

E-mail address: [email protected]

The recent fabrication of a single graphite layer opens a new possibility in the area of nanoelectronics. These experimental findings motivated us to study a novel one dimensional nanomaterial - a graphene nanoribbon (GNR). Based on a first-principles approach, we have established the scaling rules for electronic energy bandgaps as a function of ribbon width. Both armchair and zigzag edged GNRs, with homogeneous edges passivated with hydrogen, are shown to have bandgaps, differing from the results of simple tight-binding calculations or solutions of the Dirac’s equation based on them. Our ab initio calculations show that the origin of energy gaps for GNRs with armchair shaped edges arises from both quantum confinement and the crucial effect of the edges. For GNRs with zigzag shaped edges, gaps appear because of a staggered sublattice potential on the hexagonal lattice due to edge magnetizations. Our calculations also show that the magnetic properties of nanoribbons can be controlled by electric fields. In particular, half-metallicity is predicted in GNRs if in-plane homogeneous electric fields are applied across zigzag shaped edges of these systems. Such asymmetric electronic structure for each spin originates from the fact that the spatially separated spin polarized states with opposite spin orientations in the semiconducting GNRs are shifted oppositely in energy by the applied fields. This closes the gap associated with one spin orientation and widens the other. The spin precession due to the spin-orbit interaction in the transverse electric fields is shown to be completely suppressed by the spin gap asymmetry so that the predicted half-metallic behavior in these organic materials can be measured in transport experiments with split-gates. This work has been collaborated with M. L. Cohen and S. G. Louie at UC Berkeley References

1. Y.-W. Son et al, Phys. Rev. Lett. 95, 216602 (2005).

2. Y.-W. Son, M. L. Cohen and S. G. Louie, Phys. Rev. Lett. 97, 216803 (2006).

3. Y.-W. Son, M. L. Cohen and S. G. Louie, Nature 444, 347 (2006). .

I1-1

Method beyond the local density approximation: hybrid functionals and GW

G. Kresse, M. Shishkin, M. Marsman, and J. Paier Computational Materials Physics, Faculty of Physics,

University Wien, Sensengasse 8/1,A-1090 Wien, Austria2

Tel: + 43-1-4277-51411, E-mail address: [email protected]

For semiconductor modeling, a major shortcoming of density functional theory is that the predicted band gaps are usually significantly too small. It is generally argued that this shortcoming is related to the fact that density functional theory is a ground state theory, and as such, it is not possible to associate the one electron energies with the energy of quasi particles. Although this fundamental objection is certainly true, the modeling of the position of donor and acceptor levels in semiconductors faces serious limitations with present density functionals. Several cures to this problem have been suggested. A particular attractive and fairly simple one is the inclusion of a small fraction of the non-local exchange in the Hamiltonian (hybrid functionals). This approach leads to sensible band gaps for most semiconductors, but fails for ionic solids. A more reliable approach is via many-electron Green's function techniques, which have made tremendous advances in recent years. Here GW calculations in various flavors are presented for small gap and large gap systems, comprising typical semiconductors (Si, SiC, GaAs, GaN, ZnO, ZnS, CdS and AlP), small gap semiconductors (PbS, PbSe, PbTe), insulators (C, BN, MgO, LiF) and noble gas solids (Ar, Ne). The general finding is that single shot G0W0 calculations based on wavefunctions obtained by conventional density functional theory yield too small band gaps, whereas G0W0 calculations following hybrid functional calculations tend to overestimate the band gaps by roughly the same amount. This is at first sight astonishing, since the hybrid functionals yield very good band gaps themselves. The contradiction is resolved showing that the inclusion of the attractive electron-hole interactions (excitonic effects) are required to obtain good static and dynamic dielectric functions using hybrid functionals. The corrections are usually incorporated in GW using "vertex corrections", and in fact inclusion of these vertex corrections rectifies the predicted band gaps. Finally, in order to remove the dependency on the initial wavefunctions, selfconsistent GW calculations are presented, again including an approximate treatment of vertex corrections. The results are in excellent agreement with experiment, with a few percent deviations for all considered materials.

I1-2

First-principles methods applicable to the excited states of materials

Kaoru Ohno1, Soh Ishii1, and Yoshifumi Noguchi2

1 Department of Physics, Yokohama National University,

79-5 Tokiwadai, Hodogaya, Yokohama 240-8501, Japan 2 Computational Materials Science Center, National Institute for Materials,

1-2-1 Sengen, Tsukuba 305-0047, Japan

Tel: +81-45-339-4254, E-mail address:[email protected]

In this talk, we will present our recent results obtained by a new first-principles T-matrix theory applicable to

strongly correlated systems and electronic excited states of clusters and nanomaterials. It is the two-particle

Green’s function approach that gives the optical absorption spectra of atoms in the vacuum and crystals [1],

the double ionization energy spectra [2], the two-particle wave functions [3], and Auger spectra [4] of

atoms and molecules, and the on-site Coulomb energy U of molecular Mott insulators such as radical 1,3,5-

trithia-2,4,6-triazapentalenyl (TTTA) [5] and (BEDT-TTF)2 salts [6].

References

[1] K. Ohno, M. Furuya, S. Ishii, Y. Noguchi, S. Iwata, Y. Kawazoe, S. Nagasaka, T. Yoshinari and Y.

Takahashi, “First Principles Calculations of Optical Absorption Spectra of Atoms in the Vacuum and

Crystals”, Comp. Mater. Sci. 36 125-129 (2006).

[2] Y. Noguchi, Y. Kudo, S. Ishii and K. Ohno, “First-Principles T-matrix Calculations of Double Ionization

Energy Spectra of Atoms and Molecules”, J. Chem. Phys. 123, 144112;1-5 (2005).

[3] Y. Noguchi, S. Ishii and K. Ohno, “Two-particle distribution functions and short-range electron

correlations of atoms and molecules by first principles T-matrix calculations”, J. Chem. Phys. 125, 114108;1-

6 (2006).

[4] Y. Noguchi, S. Ishii, K. Ohno, I. Solovyev, and T. Sasaki, “First principles T-matrix calculations

for Auger spectra of hydrocarbon systems”, to be submitted in J. Chem. Phys.

[5] K. Ohno, Y. Noguchi, T. Yokoi, S. Ishii, J. Takeda, and M. Furuya, “Significant reduction of on-site

Coulomb energy U due to short-range correlation in an organic Mott insulator”, ChemPhysChem 7 (8) 1820-

1824 (2006).

[6] K. Ohno, Y. Noguchi, T. Yokoi, S. Ishii, I. Solovyev, and T. Sasaki, “First principles determination of on-

site Coulomb energy U of κ-(BEDT-TTF)2 salts”, in preparation.

I1-3

O(N) LDA+U Method for Large Scale Electronic Structure Calculations*

Jaejun Yu Department of Physics & Astronomy and Center for Strongly Correlated Materials Research,

Seoul National University, Seoul 151-747, Korea

Recent advances in the synthesis of transition-metal oxide nanoparticles and eptaxially grown oxide superlattices have attracted great interests due to their technological applications to catalysis, sensors, ultrahigh-density storages, and electronic devices to name a few. Understanding the physical properties of nanostructures containing transition metal atoms often requires a detailed knowledge on the electronic, magnetic, and structural configurations of such materials due to the strong Coulomb interactions at the metal atom sites. As a step toward understanding the structural, electronic, and magnetic properties of metal oxide nanostructures, we have developed the LDA+U (local density approximation + on-site Coulomb interaction U) code based on the state-of-the-art linear combination of pseudo-atomic orbital LCPAO method, [1] which is suitable for large-scale O(N) electronic structure calculations based on the density functional theory. By introducing a dual representation of the occupation number matrix instead of the on-site or full representations, the formalism was modified to be consistent with a non-orthogonal LCPAO basis in regard to the sum rule of the total number of electrons. The benchmark results are in good agreement with previous theoretical and experimental studies. We have carried out calculations for transition metal oxide clusters, surfaces, defects, and superlattices. Our results demonstrate that a proper description of on-site Coulomb interactions at the transition metal sites is essential in understanding the electronic and magnetic properties of large scale transition-metal oxide systems. Our LDA+U implementation with the O(N) method is proposed to be a promising approach for the study of large-scale material systems consisting of localized correlated electrons.

[1] OPENMX code, http://www.openmx-square.org/ * This work is done in collaboration with M. J. Han, H. Jeong, J. H. Lee, D.-G. Kim, H. Jin, J. Y. Kim (SNU),

and T. Ozaki (RICS).

O1-1

Toward the numerically accurate first-principles calculation of nanodevice

charge transport properties: The case of alkane single-molecule junction

Yong-Hoon Kim1

1 Department of Materials Science and Engineering, University of Seoul, Korea


With the continued miniaturization of conventional silicon-based electronic devices and the development of novel device candidates, it is becoming more important to understand and predict the charge transport characteristics of nano-scale junctions using first-principles computational methods. Matrix Green's function (MGF) approach has been widely adopted for this purpose [1], because it provides a straightforward and rigorous method to reduce the originally intractable semi-infinite problem into a finite manageable one and to incorporate incoherent transport processes with phase-breaking scattering. Employing MGF is also computationally advantageous, because it can be easily incorporated into localized basis set density-functional theory (DFT) codes. Applying the methodology we have recently developed [2], we here compute the charge transport properties of single alkane molecules thiol-bridged to Au electrodes, and compare with recent experiments that made significant progresses in the past several years [3]. We will describe several measures to ensure the numerical accuracy of the calculation, and particularly emphasize the discrepancies with other computational methods [4,5]. References

1. S. Datta, Quantum Transport: Quantum trasport: Atom to transistor, (Cambridge Uni- versity Press, Cambridge, 2005). 2. Y.-H. Kim et al., Phys. Rev. Lett. 94, 156801 (2005); Phys. Rev. B 73, 235419 (2006). 3. S. M. Lindsay and M. A. Ratner, Adv. Mater. 19, 23 (2007). 4. C.-C. Kaun and H. Guo, Nano Lett. 3, 1521 (2003). 5. K.-H. Müller, Phys. Rev. B 73, 045403 (2006).

O1-2

The Equivalent Potential of Water Molecules for Electronic Structure of Protein

Haoping Zheng

Pohl Institute of Solid State Physics, Tongji University, Shanghai 200092, P R China

Tel: +86-021-65981709, E-mail address: [email protected]

The knowledge of electronic structure is essential for understanding the properties and functions of a

protein. Up to day, the electronic structures of four proteins with five three-dimensional structures have been obtained by the “Self-consistent cluster-embedding calculation (SCCE)”1,2. The former calculations did not include solvent influence due to limited computational conditions and reasonable approximation. In order to make the calculation more reliable, however, it is necessary to construct an equivalent potential of water molecules, which must be simple, easy-use, effective and with little additional computational effort.

For the electronic structure calculation of proteins, we only need to construct the equivalent potentials of 20 amino acids—the building block of protein. Five amino acids have been calculated by our group successfully, they are cysteine (Cys), lysine (Lys), glutamic acid (Glu¯), histidine (His) and alanine (Ala)3-6. The work of constructing the equivalent potential of an amino acid consists of three steps. First, the geometric structure of the amino acid + nH2O system is determined using the “free cluster calculation”. Second, based on the geometric structure obtained in the first step, the electronic structure of amino acid with the potential of water molecules is calculated using the “self-consistent cluster-embedding (SCCE) method”. Third, the water molecules of the second step are replaced by dipoles made up of point charges. The dipoles are adjusted so the electronic structure of the amino acid with the potential of dipoles is close to that obtained in the second step. Thus the equivalent potential of water molecules for the electronic structure of an amino acid is established using the dipoles made up of point charges.

The results show that the effect of water molecules on the electronic structure of an amino acid can be simulated by simple dipole potential. The dipole potentials simulating the potentials of water molecules on other 15 amino acids are being constructed. The results will be directly applied to the electronic structure calculation of protein in solution.

References

1. Haoping Zheng, Phys. Rev. E 62, 5500 (2000). 2. Haoping Zheng, Phys. Rev. E 68, 051908 (2003). 3. X. Wang, H. Zheng, and C. Lee, The European Physical Journal B 52, 255 (2006). 4. C. Li, H. Zheng, and X. Wang, Science in China G 50, 15 (2007). 5. C. Li, H. Zheng and X. Wang, Journal of Physics: Condensed Matter 19, 116102 (2007). 6. T. Zhang, H. Zheng, and S. Yan, J. Computational Chemistry, 28, 1848 (2007).

I4-1

First Principles Investigation of Defects at Semiconductor-Oxide Interfaces

Alfredo Pasquarello1,2

1 Ecole Polytechnique Fédèrale de Lausanne (EPFL), Institute of Theoretical Physics, CH-1015 Lausanne, Switzerland

2 Institut Romand de Recherche Numérique en Physique des Matériaux (IRRMA), CH-1015 Lausanne, Switzerland


The replacement of SiO2 with an oxide of higher dielectric constant (high-k) has dramatically brought to the forefront our need for developing a more extended understanding of the atomic and electronic properties of typical defects in the new oxides. It is natural to turn to first-principles modeling approaches to

SCIENTIFIC PROGRAM - KISTaccms4.kist.re.kr/doc/program_with_abstract-final.pdf · 2011-01-11 ·...

Documents

Transcript of SCIENTIFIC PROGRAM - KISTaccms4.kist.re.kr/doc/program_with_abstract-final.pdf · 2011-01-11 ·...