ELECTRONIC STRUCTURE OF NON-STOICHIOMETRIC LAYERED LaZnAsO1-Оґ COMPOSITIONS WITH A ZrCuSiAs-LIKE STRUCTURE, AS FOLLOWS FROM THE FLAPW-GGA MODELING
V.V. Bannikov, I.R. Shein
Institute of Solid State Chemistry, Ural Branch, Russian Academy of Sciences, Ekaterinburg, Russia
Keywords: 1111 фазы, нестехиометрия, ab initio моделирование, 1111 phases, non-stoichiometry, ab initio simulation
Abstract
Features of the electronic structure of layered LaZnAsO1- δ phases with the ZrCuSiAs structure type at δ = 0.11 and 0.44 are briefly discussed based on the results of ab initio calculations. It is shown that the effect of oxygen vacancies on the electronic structure of non-stoichiometric phases is equivalent to the effect of an electron dopant and the charge compensation occurs inside [La-O] structural blocks due to a change in the population of lanthanum atomic states.
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