A new ab initio SCF pseudopotential energy band structure for KC8 (abstract)
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Synthetic Metals, 8 (1983) 215 215 A NEW AB INITIO SCF PSEUDOPOTENTIAL ENERGY BAND STRUCTURE FOR KCs (ABSTRACT)* R. C. TATAR and S. RABII University of Pennsylvania, Moore School of Electrical Engineering, and Laboratory for Research on the Structure of Matter, Philadelphia, PA 19104 (U.S.A.) N. A. W. HOLZWARTH City College of the City University of New York, Department of Physics, New York, NY 10031 (U.S.A.) We present the preliminary results of a new self-consistent energy band calculation for KCs. The results are compared with previous calculations [ 1 ] as well as with experimental data. The calculations are carried out using density functional theory [2] in the local density approximation [3]. We use the mixed basis approach of Louie et al. [4] where the wavefunctions are expanded in a basis that in- cludes plane waves and localized orbitals. Nonlocal, norm-conserving pseudo- potentials are obtained using the prescription of Kerker [ 5] from relativistic all electron potentials. The relativistic potentials [6] include all interactions except spin-orbit effects. This approach has been used successfully for graphite and lithium intercalation compounds by Holzwarth et al. [7]. The angular momentum expansion of the nonlocal pseudopotentials for C and K includes s and p terms. Future inclusion of the potassium d term is being considered, although we believe an accurate representation of the excited states is obtained without this term. References 1 D. P. DiVincenzo and S. Rabii, Phys. Rev. B, 25 (1982) 4110;T. Inoshita, K. Nakao and H. Kamimura, J. Phys. Soc. Jpn., 43 (1977) 1237; 45 (1978) 689; T. Ohno, K. Nakao and H. Kamimura, J. Phys. Soc. Jpn., 47 (1979) 1125. 2 P. Hohenberg and W. Kohn, Phys. Rev., 136 (1964) B864; W. Kohn and L. J. Sham, Phys. Rev., 140 (1965) Al133. 3 L. Hedin and B. I. Lundqvist, J. Phys. C, 4 (1971) 2064. 4 S. G. Louie, K. M. Ho and M. L. Cohen, Phys. Rev. B, 19 (1979) 1774. 5 G. P. Kerker, J. Phys. C, 13 (1980) L189. 6 L. Kleinman, Phys. Rev. B, 21 (1980) 2630. 7 N. A. W. Holzwarth, S. G. Louie and S. Rabii, Phys. Rev. B, 26 (1982) 5382;N. A. W. Holzwarth, S. G. Louie and S. Rabii, Phys. Rev. Lett,, 47 (1981) 1318. *Supported by the National Science Foundation MRL Program, under Grant No. DMR-79 23647, ARO Contract #DAAG-29-80-K-0019. 0379-6779/83/$3.00 © Elsevier Sequoia/Printed in The Netherlands
Transcript of A new ab initio SCF pseudopotential energy band structure for KC8 (abstract)
Synthetic Metals, 8 (1983) 215 215
A NEW AB INITIO SCF PSEUDOPOTENTIAL ENERGY BAND STRUCTURE FOR KCs (ABSTRACT)*
R. C. TATAR and S. RABII
University of Pennsylvania, Moore School of Electrical Engineering, and Laboratory for Research on the Structure of Matter, Philadelphia, PA 19104 (U.S.A.)
N. A. W. HOLZWARTH
City College of the City University of New York, Department of Physics, New York, NY 10031 (U.S.A.)
We present the preliminary results of a new self-consistent energy band calculation for KCs. The results are compared with previous calculations [ 1 ] as well as with experimental data.
The calculations are carried out using density functional theory [2] in the local density approximation [3]. We use the mixed basis approach of Louie e t al. [4] where the wavefunctions are expanded in a basis that in- cludes plane waves and localized orbitals. Nonlocal, norm-conserving pseudo- potentials are obtained using the prescription of Kerker [ 5] from relativistic all electron potentials. The relativistic potentials [6] include all interactions except spin-orbi t effects. This approach has been used successfully for graphite and lithium intercalation compounds by Holzwarth e t al. [7].
The angular momentum expansion of the nonlocal pseudopotentials for C and K includes s and p terms. Future inclusion of the potassium d term is being considered, although we believe an accurate representation of the excited states is obtained wi thout this term.
References
1 D. P. DiVincenzo and S. Rabii, Phys. Rev. B, 25 (1982) 4110;T. Inoshita, K. Nakao and H. Kamimura, J. Phys. Soc. Jpn., 43 (1977) 1237; 45 (1978) 689; T. Ohno, K. Nakao and H. Kamimura, J. Phys. Soc. Jpn., 47 (1979) 1125.
2 P. Hohenberg and W. Kohn, Phys. Rev., 136 (1964) B864; W. Kohn and L. J. Sham, Phys. Rev., 140 (1965) Al133 .
3 L. Hedin and B. I. Lundqvist, J. Phys. C, 4 (1971) 2064. 4 S. G. Louie, K. M. Ho and M. L. Cohen, Phys. Rev. B, 19 (1979) 1774. 5 G. P. Kerker, J. Phys. C, 13 (1980) L189. 6 L. Kleinman, Phys. Rev. B, 21 (1980) 2630. 7 N. A. W. Holzwarth, S. G. Louie and S. Rabii, Phys. Rev. B, 26 (1982) 5382;N. A. W.
Holzwarth, S. G. Louie and S. Rabii, Phys. Rev. Lett,, 47 (1981) 1318.
*Supported by the National Science Foundat ion MRL Program, under Grant No. DMR-79 23647, ARO Contract #DAAG-29-80-K-0019.
0379-6779/83/$3.00 © Elsevier Sequoia/Printed in The Netherlands
