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Automatic Determination of Tight-Binding Parameters in Bulk Systems

Published online by Cambridge University Press:  23 April 2013

Yasuaki Ohtani
Affiliation:
Hulinks Inc. 5-14 Nihonbashi Hakozaki-cho, Chuo-ku, Tokyo 103-0015 Japan
Takeo Fujiwara
Affiliation:
The Univ. of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-0033 Japan
Shinya Nishino
Affiliation:
The Univ. of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-0033 Japan
Takashi Suzuki
Affiliation:
Hulinks Inc. 5-14 Nihonbashi Hakozaki-cho, Chuo-ku, Tokyo 103-0015 Japan
Susumu Yamamoto
Affiliation:
Tokyo Univ. of Technology, 1404-1 Katakura-cho, Hachiohji, Tokyo 192-0982 Japan
Yasunari Zempo
Affiliation:
Hosei University, 3-7-2 Kajino-cho, Koganei, Tokyo 184-8584 Japan
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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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Copyright
Copyright © Materials Research Society 2013

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References

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

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