First-principles study of structural, electronic, magnetic ...
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Accepted Manuscript First-principles study of structural, electronic, magnetic and thermoelectric properties of the cubic mono-pnictides of thorium ThPn (Pn = Sb and Bi) Muhammad Siddique, Amin Ur Rahman, Bakhtiar Ul Haq, Azmat Iqbal, Afaq Ahmad, Iftikhar Ahmad PII: S2352-2143(17)30179-X DOI: 10.1016/j.cocom.2017.10.003 Reference: COCOM 104 To appear in: Computational Condensed Matter Received Date: 18 August 2017 Revised Date: 8 October 2017 Accepted Date: 10 October 2017 Please cite this article as: M. Siddique, A. Ur Rahman, B. Ul Haq, A. Iqbal, A. Ahmad, I. Ahmad, First- principles study of structural, electronic, magnetic and thermoelectric properties of the cubic mono- pnictides of thorium ThPn (Pn = Sb and Bi), Computational Condensed Matter (2017), doi: 10.1016/ j.cocom.2017.10.003. This is a PDF file of an unedited manuscript that has been accepted for publication. As a service to our customers we are providing this early version of the manuscript. The manuscript will undergo copyediting, typesetting, and review of the resulting proof before it is published in its final form. Please note that during the production process errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain.
Transcript of First-principles study of structural, electronic, magnetic ...
Accepted Manuscript
First-principles study of structural, electronic, magnetic and thermoelectric propertiesof the cubic mono-pnictides of thorium ThPn (Pn = Sb and Bi)
Muhammad Siddique, Amin Ur Rahman, Bakhtiar Ul Haq, Azmat Iqbal, Afaq Ahmad,Iftikhar Ahmad
PII: S2352-2143(17)30179-X
DOI: 10.1016/j.cocom.2017.10.003
Reference: COCOM 104
To appear in: Computational Condensed Matter
Received Date: 18 August 2017
Revised Date: 8 October 2017
Accepted Date: 10 October 2017
Please cite this article as: M. Siddique, A. Ur Rahman, B. Ul Haq, A. Iqbal, A. Ahmad, I. Ahmad, First-principles study of structural, electronic, magnetic and thermoelectric properties of the cubic mono-pnictides of thorium ThPn (Pn = Sb and Bi), Computational Condensed Matter (2017), doi: 10.1016/j.cocom.2017.10.003.
This is a PDF file of an unedited manuscript that has been accepted for publication. As a service toour customers we are providing this early version of the manuscript. The manuscript will undergocopyediting, typesetting, and review of the resulting proof before it is published in its final form. Pleasenote that during the production process errors may be discovered which could affect the content, and alllegal disclaimers that apply to the journal pertain.
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ACCEPTED MANUSCRIPT
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First-principles study of structural, electronic, magnetic and thermoelectric properties of the cubic mono-pnictides of thorium ThPn (Pn = Sb and Bi)
Muhammad Siddique1, Amin Ur Rahman1, 2*, Bakhtiar Ul Haq3, Azmat Iqbal 1, 4*, Afaq Ahmad5,
Iftikhar Ahmad6
1Department of Physics, The University Of Lahore, Raiwind Road Campus Lahore, Pakistan
2Department of Computer Science, The University Of Lahore, Defence Road Campus Lahore, Pakistan
3Department of Physics, King Khalid University, Kingdom of Saudi Arabia
4Department of Electrical Engineering, The University Of Lahore, Defense Road Campus Lahore, Pakistan
5Centre of Excellence in Solid State Physics, University of the Punjab, Lahore, Pakistan
6Abbotabad University of Science and Technology, Pakistan
*Correspondence e-mails: [email protected]; [email protected]
Abstract
This study presents the density-functional-theory (DFT) calculations of B1-phase cubic mono-
pnictides of thorium, i.e., ThSb and ThBi regarding their structural, electronic, magnetic and
thermoelectric properties. We calculated lattice constant, bulk moduli and their pressure
derivative, and ground-state energy by the full-potential linearized augmented plane wave
(FPLAPW) method. We employed local-density approximation (LDA), with and without spin-
polarization effect, and generalized-gradient approximations (GGA) as the exchange-correlation
functionals for structural properties. Further comparison of DFT calculations is made with
Perdew-Burke-Ernzerh (PBE) and Wu-Cohen (WC) corrections. For the comparative study of
magnetic and electronic properties, DFT+U (Hubbard parameter) model is implemented. In
addition, we used semiclassical Boltzman theory to explore the thermoelectric properties such as
electrical conductivity, Seebeck coefficient, power factor, and figure of merit which present
ThSb and ThBi as promising thermoelectric and thermonuclear materials and potential
candidates for practical uses in nuclear power and thermoelectric devices.
Key Words: Cubic mono-pnictides; Generalized-gradient approximations; Thermoelectric
devices; Density-functional theory; Seebeck coefficient; Local-density approximations.
