On the average charge of the oxygen vacancy in perovskites necessary for kinetic calculations
classification
❄️ cond-mat.mtrl-sci
keywords
chargevacancycalculationsnecessaryoxygenanalysisanalyticalaverage
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An analytical result has been obtained for the value of the dynamical charge necessary for calculations of oxygen vacancy kinetics in dielectric perovskite-type crystals. It is shown by using the Berry phase analysis that this charge equals the nominal charge of the vacancy: for example, for the double charged state, it is 2; a neutral vacancy has the zero charge.
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