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- W4280492533 abstract "Density functional theory is used to calculate the optical absorption of oxygen vacancies in potassium titanyl phosphate ($mathrm{K}mathrm{Ti}mathrm{O}mathrm{P}{mathrm{O}}_{4}$, KTP) crystals. A modified hybrid functional is used for the description of the midgap defect states and the optical excitation energies. Oxygen vacancies in the $+2$ charge state lead to rather minor modification of the bulk KTP optical response, while the $+1$ and neutral charge states give rise to characteristic midgap optical absorption covering the whole near-infrared and visible spectrum. Its intensity is strongly polarization dependent and strongest for light polarized parallel to the $z$ axis. The modification of the KTP optical absorption by oxygen vacancies predicted here corroborates the picture that the gray-track formation in KTP, i.e., its photochromic damage, is related to a successive charging of oxygen vacancies." @default.
- W4280492533 created "2022-05-22" @default.
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- W4280492533 date "2022-05-16" @default.
- W4280492533 modified "2023-10-17" @default.
- W4280492533 title "Oxygen vacancies in <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:msub><mml:mi mathvariant=normal>KTiOPO</mml:mi><mml:mn>4</mml:mn></mml:msub></mml:math> : Optical absorption from hybrid DFT" @default.
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- W4280492533 doi "https://doi.org/10.1103/physrevb.105.205118" @default.
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