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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

REFERENCES

1. Wang, C. Z. and Ho, K. M., Adv. Chem. Phys. vol. XCIII, 651 (1996).Google Scholar
2. Li, X.-P., Nunes, R. W., and Vanderbilt, D., Phys. Rev. B, 47, 10891 (1993).Google Scholar
3. Daw, M. S., Phys. Rev. B, 47, 10895 (1993).Google Scholar
4. Mauri, F., Galli, G., and Car, R., Phys. Rev. B 47, 9973 (1993).Google Scholar
5. Qiu, S. Y., Wang, C. Z., Ho, K. M., and Chan, C. T. J. Phys: Condens. Matter 6, 9153 (1994).Google Scholar
6. Goodwin, L., Skinner, A.J., and Pettifor, D.G., Europhys. Lett. 9, 701(1989).Google Scholar
7. Xu, C. H., Wang, C. Z., Chan, C. T., and Ho, K. M., J. Phys: Condensed Matter, 4, 6047 (1992).Google Scholar
8. Sawada, S., Vacuum 41, 612(1990).Google Scholar
9. Kohyama, M., J. Phys: Condens. Matter 3, 2193 (1991).Google Scholar
10. Kwon, I., Biswas, R., Wang, C. Z., Ho, K. M., and Soukoulis, C. M., Phys. Rev. B 49, 7242 (1994).Google Scholar
11. Mercer, J. L. Jr, and Chou, M. Y., Phys. Rev. B 47, 9366 (1993).Google Scholar
12. Mercer, J. L. Jr, and Chou, M. Y., Phys. Rev. B 49, 8506 (1994).Google Scholar
13. Cohen, R. E., Mehl, M. J., and Papaconstantopoulos, D. A., Phys. Rev. B 50, 14694 (1994).Google Scholar
14. Stokbro, K., Chetty, N., Jacobsen, K. W., and Norskov, J. K., Phys. Rev. B 50, 10727 (1994);Google Scholar
Stokbro, K., Ph.D. thesis, Danish Technical University, Lyngby, Denmark, August 1994.Google Scholar
15. Slater, J. C and Koster, G. F., Phys. Rev. 94, 1498 (1954).Google Scholar
16. Li, Q. M. and Biswas, R., Phys. Rev B 50, 18090 (1994).Google Scholar
17. Andersen, O. K. and Jepsen, O., Phys. Rev. Lett. 53, 2571 (1984).Google Scholar
18. Stokbro, K., Jacobsen, K. W., Norskov, J. K., Deaven, D., Wang, C. Z., and Ho, K. M., Surf. Sci. 360, 221 (1996).Google Scholar
19. Tang, M. S., Wang, C. Z., Chan, C. T., and Ho, K. M., Phys. Rev. B53, 979 (1996).Google Scholar
20. Pan, B. C., Wang, C. Z., and Ho, K. M., to be published. Google Scholar
21. Haas, H., Wang, C. Z. Google Scholar
22. Semiconductors: Physics of Group IV Elements and III-V Compounds, Landolt-Börnstein New Series III/17a, Eds. Madelung, O., Schulz, M., and Weiss, H., (Springer-Verlag, 1982);Google Scholar
Semiconductors: Intrinsic Properties of Group IV Elements and III-V, II-VI and I-VII Compounds, Landolt-Börnstein New Series III/22a, Eds. Madelung, O., Schulz, M., (Springer-Verlag, 1987).Google Scholar
23. Dresselhaus, M. S. and Dresselhaus, G., in Light Scattering in Solids HI, ed. Cardona, M. and Guntherodt, G. (Springer, Berlin, 1982) p. 8.Google Scholar