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- W2313892299 abstract "Structurally unstable compounds can be predicted to be topological insulators (TIs) but their stable structural forms are trivial band insulators. The authors illustrate the danger in such false positive predictions for the A${}^{Iphantom{rule{0}{0ex}}Iphantom{rule{0}{0ex}}I}$BiO${}_{3}$ bismuth oxides that have been recently proposed as TIs in a hypothetical ``perovskite'' crystal structure-type. They show that the inversion of anti-bonding with bonding electron levels may destabilize the material and argue that to predict new candidate TIs by quantum atomistic modeling, one should simultaneously test structural stability and topological character of the candidate materials." @default.
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- W2313892299 date "2014-10-31" @default.
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- W2313892299 title "Structurally unstable<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:msup><mml:mi>A</mml:mi><mml:mi>III</mml:mi></mml:msup><mml:msub><mml:mi mathvariant=normal>BiO</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math>perovskites are predicted to be topological insulators but their stable structural forms are trivial band insulators" @default.
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- W2313892299 doi "https://doi.org/10.1103/physrevb.90.161111" @default.
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