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Automatic Determination of Tight-Binding Parameters in Bulk Systems

Published online by Cambridge University Press:  23 April 2013

Yasuaki Ohtani ,
Takeo Fujiwara ,
Shinya Nishino ,
Takashi Suzuki ,
Susumu Yamamoto  and
Yasunari Zempo
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.

Keywords

simulationnanostructureelectrical properties

Information

Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1523: Symposium QQ – Materials Informatics , 2013 , mrsf12-1523-qq06-08
Copyright
Copyright © Materials Research Society 2013

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References

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