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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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