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Automatic Determination of Tight-Binding Parameters in Bulk Systems

  • Yasuaki Ohtani (a1), Takeo Fujiwara (a2), Shinya Nishino (a2), Takashi Suzuki (a1), Susumu Yamamoto (a3) and Yasunari Zempo (a4)...

Abstract

We have studied a procedure to determine Tight-Binding (TB) parameters automatically, by which the band structure of the crystalline solid can be reproduced so as to be good agreement with that of first-principles molecular dynamics calculation. According to this procedure, we determine TB parameter sets for silicon and diamond accurately, and a fairly good set for their compound SiC.

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References

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1. Nath, K. and Anderson, A. B., Phys. Rev. B 41, 5652, (1990).
2. Web page of ELSES Consortium http://www.elses.jp and ELSES program is available.
3. Nishino, S. and Fujiwara, T., in preparation.
4. Wolfsberg, M. and Helmholtz, L. J., J. Chem. Phys. 20, 837 (1952).10.1063/1.1700580
5. Cerdá, J. and Soria, F., Phys. Rev. B 61, 7965, (2000).

Keywords

Automatic Determination of Tight-Binding Parameters in Bulk Systems

  • Yasuaki Ohtani (a1), Takeo Fujiwara (a2), Shinya Nishino (a2), Takashi Suzuki (a1), Susumu Yamamoto (a3) and Yasunari Zempo (a4)...

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