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- W2059092009 abstract "In this contribution, we present a brief overview of the classical and quantum mechanical theory of charge localization in solids with application to the nonstoichiometric oxides SrFeO3−x and WO3−x. The cubic high-temperature phase of SrFeO3−x has been studied applying a Monte Carlo procedure with flexible classical charges. Oxygen vacancies exhibit a linear Fe(III)–vacancy–Fe(III) arrangement, a defect that can be described as a quadrupolaron considering its lowest nonvanishing multipole moment. This defect helps to rationalize the broad range of stability of the perovskite and the absence of polaron hopping. From a quantum mechanical perspective, we apply a nonperturbative molecular orbital approach to small polaron formation and hopping in WO3−x. A tight-binding Hamiltonian is extended by a nonretarded reaction field to account for the dielectric polarizability of the solid. The model can be solved self-consistently, leading to a localized excess charge distribution. The resulting energy barrier for polaron hopping and the impact of dynamic delocalization effects are discussed." @default.
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- W2059092009 date "2003-05-01" @default.
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- W2059092009 title "Charge localization in complex oxides: Classical and quantum mechanical concepts" @default.
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- W2059092009 doi "https://doi.org/10.1039/b300172p" @default.
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