Structure and stability of a homologous series of tin oxides |
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Authors: | Seko Atsuto Togo Atsushi Oba Fumiyasu Tanaka Isao |
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Institution: | Pioneering Research Unit for Next Generation, Kyoto University, Kyoto 615-8530, Japan. |
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Abstract: | The structures and stabilities of a series of nonstoichiometric SnO2-x compounds, which are yet unknown experimentally, are predicted using the cluster expansion technique combined with first-principles calculations. A homologous series of Sn(n+1)O(2n) in which oxygen vacancies are layered on (101) planes of the rutile lattice is discovered. The homologous crystals are composed of divalent and quadrivalent Sn atoms. No trivalent Sn atoms are formed. |
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