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• W4385638315 startingPage "124266" @default.
• W4385638315 abstract "For nitrogen- and fluorine-substituted barium titanate, the different variants of mutual arrangement of defects in the lattice have been regarded. The various models of impurity centers and crystalline structure for the doped compound have been proposed. The ab initio calculations of electronic structure for each of models were performed, and for different doping strategies, the preferable models of impurity centers have been determined. It was shown that the in (N,F)-co-doped or non-stoichiometric barium titanate the pair centers “N-F” and “N-vacancy” are favorable, meanwhile, the implantation of fluorine alone prevents the formation of oxygen vacancies, and corresponding single impurity centers are expected to be formed. It was shown that the presence of fluorine atoms or oxygen vacancies in BaTiO3 lattice favors the implantation of nitrogen. A series of solid-state reactions of synthesis both ideal and (N,F)-substituted or non-stoichiometric BaTiO3 was proposed and discussed, their energies were estimated (based on the results of calculations of electronic structure), and the most energetically favorable of them were specified to be promising for the direct nitridation processes." @default.
• W4385638315 created "2023-08-08" @default.
• W4385638315 creator A5000537049 @default.
• W4385638315 date "2023-11-01" @default.
• W4385638315 modified "2023-10-16" @default.
• W4385638315 title "The impurity centers in (N,F)-substituted barium titanate: The preferable models and probable mechanisms of formation according to ab initio simulations" @default.
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• W4385638315 doi "https://doi.org/10.1016/j.jssc.2023.124266" @default.
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