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Environment-Dependent Tight-Binding Potential Model

Published online by Cambridge University Press:  10 February 2011

C. Z. Wang ,
B. C. Pan ,
M. S. Tang ,
H. Haas ,
M. Sígalas ,
G. D. Lee  and
K. M. Ho
C. Z. Wang
Affiliation:
Ames Laboratory and Department of Physics, Iowa State University, Ames, IA 50011
B. C. Pan
Affiliation:
Ames Laboratory and Department of Physics, Iowa State University, Ames, IA 50011
M. S. Tang
Affiliation:
Ames Laboratory and Department of Physics, Iowa State University, Ames, IA 50011
H. Haas
Affiliation:
Ames Laboratory and Department of Physics, Iowa State University, Ames, IA 50011
M. Sígalas
Affiliation:
Ames Laboratory and Department of Physics, Iowa State University, Ames, IA 50011
G. D. Lee
Affiliation:
Ames Laboratory and Department of Physics, Iowa State University, Ames, IA 50011
K. M. Ho
Affiliation:
Ames Laboratory and Department of Physics, Iowa State University, Ames, IA 50011
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Abstract

We have developed a tight-binding model which goes beyond the traditional two-center approximation and allows the tight-binding parameters to scale according to the bonding environment. Our studies show that this environment-dependent tight-binding model improves remarkably the accuracy and transferability of the potential to describe the structures and properties of higher coordinated metallic systems in addition to those of low coordinated covalent systems.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 491: Symposium R – Tight Binding Approach to Computational Materials Science , 1997 , 211
Copyright
Copyright © Materials Research Society 1998

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References

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