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• W2008490614 abstract "First-principles quantum-mechanical techniques, based on density functional theory (B3LYP level) were employed to study the electronic structure of ordered and deformed asymmetric models for ${mathrm{Ba}}_{0.5}{mathrm{Sr}}_{0.5}{mathrm{TiO}}_{3}.$ Electronic properties are analyzed and the relevance of the present theoretical and experimental results on the photoluminescence behavior is discussed. The presence of localized electronic levels in the band gap, due to the symmetry break, would be responsible for the visible photoluminescence of the amorphous state at room temperature. Thin films were synthesized following a soft chemical processing. Their structure was confirmed by x-ray data and the corresponding photoluminescence properties measured." @default.
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• W2008490614 date "2004-03-26" @default.
• W2008490614 modified "2023-10-01" @default.
• W2008490614 title "Density functional theory calculation of the electronic structure of<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant=normal>Ba</mml:mi></mml:mrow><mml:mrow><mml:mn>0.5</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant=normal>Sr</mml:mi></mml:mrow><mml:mrow><mml:mn>0.5</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant=normal>TiO</mml:…" @default.
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• W2008490614 doi "https://doi.org/10.1103/physrevb.69.125115" @default.
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