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Investigation of Crystalline Quartz and Molecular Silicon-Oxygen Compounds with a Simplified LCAO-LDA Method

Published online by Cambridge University Press:  10 February 2011

R. Kaschner ,
G. Seifert ,
Th. Frauenheim  and
Th. Köhler
R. Kaschner
Affiliation:
Institut für Theoretische Physik, Technische Universität Dresden, D-01062 Dresden, Germany
G. Seifert
Affiliation:
Institut für Theoretische Physik, Technische Universität Dresden, D-01062 Dresden, Germany
Th. Frauenheim
Affiliation:
Theoretische Physik III, Technische Universität Chemnitz-Zwickau, D-09107 Chemnitz, Germany
Th. Köhler
Affiliation:
Theoretische Physik III, Technische Universität Chemnitz-Zwickau, D-09107 Chemnitz, Germany
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Abstract

Crystalline and molecular silicon-oxygen compounds are investigated using a simplified LCAO-LDA scheme for the construction of a nonorthogonal tight-binding (TB) Hamiltonian within a two-center approximation. The applicability of this method to the important class of silicon oxides and related molecules is demonstrated. In particular, the properties of the equilibrium structure of α-quartz and several Siloxane molecules are calculated and found to agree well with experiments and self-consistent calculations. To obtain such a good agreement it is necessary to include also the 3d states of Si into the LCAO basis of the wavefunctions.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 408: Symposium P – Materials Theory, Simulations, and Parallel Algorithms , 1995 , 521
Copyright
Copyright © Materials Research Society 1996

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References

1. Sarnthein, J., Pasquarello, A., and Car, R., Phys. Rev. Letters 74, 4682 (1995).Google Scholar
2. Chelikowsky, J.R., Troullier, N., Martins, J.L., and King, H.E. Jr., Phys. Rev. B 44, 489 (1991); see also N. Binggeli and J.R. Chelikowsky, Phys. Rev. Lett. 69, 2220 (1992).Google Scholar
3. Pomponio, A. Di and Continenza, A., Phys. Rev. B 48, 12558 (1993).Google Scholar
4. Lee, C. and Gonze, X., Phys. Rev. B 51, 8610 (1995).Google Scholar
5. Porezag, D., Frauenheim, Th., Köhler, Th., Seifert, G., and Kaschner, R., Phys. Rev. B 51, 12947 (1995).Google Scholar
6. Seifert, G., Porezag, D., and Frauenheim, Th., Int. J. Quantum Chem., in press.Google Scholar
7. Schmidt, R., Schulte, J., Knospe, O., and Seifert, G., Phys. Lett. A 194, 101 (1994).Google Scholar
8. Th. Frauenheim, Stephan, U., Blaudeck, P., and Porezag, D., Phys. Rev. B 48, 18189 (1993).Google Scholar
9. Frauenheim, Th., Jungnickel, G., Köhler, Th., and Stephan, U., Journ. Non-Cryst. Solids 182, 186 (1995).Google Scholar
10. Seifert, G. and Eschrig, H., phys. stat. sol. (b) 127, 573 (1985).Google Scholar
11. Eschrig, H. and Bergert, I., Phys. Stat. Sol. (b) 90, 621 (1978); H. Eschrig: Optimized LCAO method and the electronic structure of extended systems, Akademie-Verlag, Berlin 1988.Google Scholar
12. Seifert, G. and Jones, R.O.: Z. Phys. D 20, 77 (1991).Google Scholar
13. Frauenheim, Th., Weich, F., Köhler, Th., Uhlmann, S., Porezag, D., and Seifert, G., Phys. Rev. B 52, 11492 (1995).Google Scholar
14. Baerends, E.J. and Ros, P., Int. J. Quantum Chem. Symp. 12, 169 (1978); G. te Velde and E.J. Baerends, J. Comp. Phys. 99, 84 (1992).Google Scholar
15. Köhler, Th., Frauenheim, Th., and Jungnickel, G., Phys. Rev. B (15-th Nov. 1995).Google Scholar
16. Kaschner, R., Frauenheim, Th., Köhler, Th., and Seifert, G., submitted to J. Comp.- Aided Materials Design.Google Scholar
17. Tse, J.S. and Klug, D.D., J. Chem. Phys. 95, 9176 (1991).Google Scholar
18. Barrow, M.J., Ebsworth, E.A., and Harding, M.M., Acta Crystallogr. B 35, 2093 (1979).Google Scholar
19. Schmidt, M.W., Nguyen, K.A., Gordon, M.S., and Montgomery, J.A. Jr., J. Am. Chem. Soc. 113, 5998 (1991).Google Scholar
20. Samogyi, A., Tamas, J., and Csaszar, A., J. Mol. Structure (Theochem) 232, 123 (1991).Google Scholar
21. De Almeida, W.B. and O'Malley, P.J., Chem. Phys. Lett. 178, 483 (1991).Google Scholar
22. Tossell, J.A., Moore, J.H., McMillan, K., and Coplan, M.A., J. Am. Chem. Soc. 113, 1031 (1991).Google Scholar
23. Deak, P., Hajnal, Z., Frauenheim, Th., and Kaschner, R., to be published.Google Scholar