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Dipartimento di Elettronica, Informatica e Sistemistica

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Band-Structure Calculations of SiO2 by Means of Hartree-Fock and Density-Functional Techniques

Elena Gnani and Susanna Reggiani and Renato Colle and Massimo Rudan

Abstract:

Ab initio calculations of the full-band structure of SiO2 are worked out. Both the conduction and valence bands are investigated bymeans of two different techniques: Hartree-Fock (HF) and Density-Functional Theory (DFT). A number of energy-level diagrams are calculated in order to compare the corresponding density of states in a range of about 10 eV. Different crystal structures of SiO2 are studied, that are known to be built-up by the same fundamental unit, namely, the SiO4 tetrahedron. All the analyzedsystems are polymorphs of silica; specifically, the alfa- andbeta-quartz, the alfa- and beta-cristobalite, and the beta-tridymite.

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