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• W2084396001 abstract "A detailed extended x-ray absorption fine structure (EXAFS) study of ${mathrm{CuInSe}}_{2}$ and ${mathrm{CuIn}}_{3}{mathrm{Se}}_{5}$ on Cu-K, In-K, and Se-K edges was performed. It was found that ${mathrm{CuInSe}}_{2}$ and ${mathrm{CuIn}}_{3}{mathrm{Se}}_{5}$ have well-defined local structure with the same average Cu-Se and In-Se bond lengths. They can be best described by structures containing weighted local tetrahedral cationic clusters around each Se: $2mathrm{Cu}+2mathrm{In}$ $(k=8),$ and equal number of ${V}_{mathrm{Cu}}+mathrm{Cu}+2mathrm{In}$ $(k=7)$ and ${V}_{mathrm{Cu}}+3mathrm{In}$ $(k=9),$ where k denotes the nominal number of valence electrons of the cation clusters. ${mathrm{CuInSe}}_{2}$ consists of 100% $k=8$ clusters and ${mathrm{CuIn}}_{3}{mathrm{Se}}_{5}$ consists of 20% $k=8$ and 40% $k=7$ and 40% $k=9$ clusters. First-principles band structure calculations of various ${mathrm{CuInSe}}_{2},$ ${mathrm{CuIn}}_{3}{mathrm{Se}}_{5}$ and ${mathrm{CuIn}}_{5}{mathrm{Se}}_{8}$ compounds confirmed that the average Cu-Se and In-Se bond lengths in various ordered vacancy structures are identical to within the calculation uncertainty, in agreement with the present EXAFS measurements. The first-principles calculations also find that the formation energy of several possible crystal structures for ${mathrm{CuIn}}_{3}{mathrm{Se}}_{5}$ and ${mathrm{CuIn}}_{5}{mathrm{Se}}_{8}$ are very similar, which explains why the long-range order of ${mathrm{CuIn}}_{3}{mathrm{Se}}_{5}$ is not uniquely determined." @default.
• W2084396001 created "2016-06-24" @default.
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• W2084396001 date "2003-08-20" @default.
• W2084396001 modified "2023-10-06" @default.
• W2084396001 title "Local 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>CuIn</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant=normal>Se</mml:mi></mml:mrow><mml:mrow><mml:mn>5</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mo>:</mml:mo></mml:math>X-ray absorption fine structure study and first-principles calculations" @default.
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• W2084396001 doi "https://doi.org/10.1103/physrevb.68.054108" @default.
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