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Application of molecular models to electronic structure calculations of defects in oxide crystals
Author(s) -
Geisser Christa,
Shluger A.
Publication year - 1986
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221350226
Subject(s) - cluster (spacecraft) , electronic structure , crystal (programming language) , materials science , ab initio , stoichiometry , chemical physics , cristobalite , molecule , oxide , molecular physics , computational chemistry , crystallography , chemistry , computer science , quartz , organic chemistry , metallurgy , composite material , programming language
Ab initio and INDO methods are applied to investigate the interaction between several SiO 2 molecules and for electronic structure calculations of idealized β‐cristobalite within the framework of the cluster model. Stoichiometric fragments are chosen for simulating perfect and imperfect crystal structures of SiO 2 by means of combinations of interacting structural units OSiO. The boundary conditions for such clusters are imposed in the form of the electrostatic fields in the rest of the crystal. The results of the electronic structure calculations are only slightly dependent on size and shape of the chosen clusters and agree quite well with experimental data.