Theoretical modeling of the complexes of iron impurities and oxygen vacancies in SrTiO3
作者： Evgeny Blokhin , Eugene Kotomin , Alexei Kuzmin , Juris Purans , Robert Evarestov
DOI: 10.1063/1.4796182
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摘要: The combined use of ab initio quantum mechanical and x-ray absorption near edge structure (XANES) methods confirms that the oxygen vacancies (VO) are located in first coordination shell Fe3+ ions cathodic region electrocolored Fe3+-doped SrTiO3. binding energy such a complex is estimated as ∼0.4 eV. lattice distortions obtained modeling extended fine experiments agreement. predicted make minor effect on simulated XANES signal, its shape mainly depends presence VO shell. Additionally, formation Fe3+–VO leads to disappearance phonon frequencies range 620–760 cm−1 calculated spectrum.
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