Coherent potential approximation simulation of the evolution of the electronic structure of titanium monoxide with the degree of vacancy ordering

M. A. Korotin, N. A. Skorikov, A. V. Lukoyanov, V. I. Anisimov, M. G. Kostenko, A. A. Rempel’

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)

Abstract

An idea is formulated and implemented to take into account the change in the electrostatic interaction between lattice sites when vacancies substitute for atoms using the coherent potential approximation in the calculation method proposed by us earlier [3]. The change in the electronic structure of titanium monoxide Ti5O5 ordered according to a monoclinic superstructure is studied as a function of the degree of vacancy ordering in the titanium and oxygen sublattices.

Original languageEnglish
Pages (from-to)761-765
Number of pages5
JournalJournal of Experimental and Theoretical Physics
Volume119
Issue number4
DOIs
Publication statusPublished - 25 Nov 2014
Externally publishedYes

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