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Total Energy Calculation in α-SiO2 and β-Si3N4

Published online by Cambridge University Press:  22 February 2011

Yongnian Xu  and
W. Y. Ching
Yongnian Xu
Affiliation:
Department of Physics, University of Missouri-Kansas City, Kansas City, Missouri 64110
W. Y. Ching
Affiliation:
Department of Physics, University of Missouri-Kansas City, Kansas City, Missouri 64110
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Abstract

The self-consistent electronic structures and total energies for the crystalline α-SiO2 and β-Si3N4 are studied by means of the first-principles orthogonalized linear combination of atomic orbitals method. The calculated band structures are compared with the earlier non-self consistent results. The total energies in the local density approximation are evaluated as a function of lattice parameters. Reasonable values of equilibrium lattice constants and cohesive energies are obtained but the bulk modulus for α-SiO2 is overestimated.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 105: Symposium F – SiO2 and Its Interfaces , 1987 , 181
Copyright
Copyright © Materials Research Society 1988

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