Crystal band structure from the embedded cluster

M.A. Boyko, I.V. Abarenkov

Research output

3 Citations (Scopus)

Abstract

The embedded cluster method for ion–covalent crystal band structure calculations is proposed. This method uses the results of embedded cluster electronic structure calculations within one-determinant Hartree–Fock approximations. The band structure of high-temperature cubic phase ZrO2 crystal is calculated and found to be in good agreement with calculations in the literature, which applied periodic boundary conditions at the same theory level.
Original languageEnglish
Title of host publicationCrystal band structure from the embedded cluster
Pages1877-1883
DOIs
Publication statusPublished - 2013

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