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• W2314887671 abstract "We investigate using first-principles calculations the atomic structure of the orthorhombic phase of ${mathrm{Ta}}_{2}{mathrm{O}}_{5}$. Although this structure has been studied for decades, the correct structural model is controversial owing to the complication of structural disorder. We identify a new low-energy high-symmetry structural model, where all Ta and O atoms have the correct formal oxidation states of $+5$ and $ensuremath{-}2$, respectively, and the experimentally reported triangular lattice symmetry of the Ta sublattice appears dynamically at finite temperatures. To understand the complex atomic structure of the ${mathrm{Ta}}_{2}{mathrm{O}}_{3}$ plane, a triangular graph-paper representation is devised and used alongside oxidation state analysis to reveal infinite variations of the low-energy structural model. The structural disorder of ${mathrm{Ta}}_{2}{mathrm{O}}_{5}$ observed in experiments is attributed to the intrinsic structural variations, and oxygen vacancies that drive the collective relaxation of the O sublattice." @default.
• W2314887671 created "2016-06-24" @default.
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• W2314887671 date "2013-06-05" @default.
• W2314887671 modified "2023-10-16" @default.
• W2314887671 title "Hidden Structural Order in Orthorhombic<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:msub><mml:mi>Ta</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi mathvariant=bold>O</mml:mi><mml:mn>5</mml:mn></mml:msub></mml:math>" @default.
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• W2314887671 doi "https://doi.org/10.1103/physrevlett.110.235502" @default.
• W2314887671 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/25167510" @default.
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