Coherent potential approximation simulation of the evolution of the electronic structure of titanium monoxide with the degree of vacancy ordering
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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 . 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.
KeywordsVacancy Concentration Oxygen Sublattices Coherent Potential Approximation Range Order Parameter Titanium Monoxide
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- 4.A. I. Gusev and A. A. Rempel’, Nonstoichiometry, Disorder, and Order in Solids (Ural Branch of the Russian Academy of Sciences, Yekaterinburg, 2001) [in Russian].Google Scholar