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• W2112067003 abstract "Using a hybrid density functional theory method combined with linear combination of atomic orbitals basis set and periodic supercell approach, the atomic, electronic structure, and phonon properties were calculated for SrTiO${}_{3}$ containing either Fe${}^{4+}$ substituting host Ti${}^{4+}$ ions or neutral oxygen vacancies ${V}_{o}$. For both defects, the Jahn--Teller effect occurs, thus reducing the cubic symmetry of a perfect crystal and leading to the appearance of both Raman- and infrared-active vibrational modes. The calculated phonon densities of states and group-theoretical analysis of defect-induced phonon frequencies were used for the interpretation of the relevant experimental data, once defect-induced local modes are identified. The temperature dependence of the ${V}_{o}$ formation energy based on the calculated Gibbs free energy was also compared with experiments, and the phonon contribution therein estimated." @default.
• W2112067003 created "2016-06-24" @default.
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• W2112067003 date "2012-05-17" @default.
• W2112067003 modified "2023-10-17" @default.
• W2112067003 title "Jahn-Teller effect in the phonon properties of defective SrTiO<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:msub><mml:mrow /><mml:mn>3</mml:mn></mml:msub></mml:math>from first principles" @default.
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• W2112067003 doi "https://doi.org/10.1103/physrevb.85.174303" @default.
• W2112067003 hasPublicationYear "2012" @default.
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