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• W2042993721 startingPage "4136" @default.
• W2042993721 abstract "We present the first derivation of explicit analytic expressions for the environmental dependence of the $ensuremath{sigma}$, $ensuremath{pi}$, and $ensuremath{delta}$ bond integrals within the orthogonal two-center tight-binding approximation by using the recently developed bond-order potential theory to invert the nonorthogonality matrix. We illustrate the power of this new formalism by showing that it not only captures the transferability of the bond integrals between elemental bcc Mo and Si and binary ${C11}_{b}$ ${mathrm{MoSi}}_{2}$ but also predicts the absence of any discontinuity between first and second nearest neighbors for the $mathrm{dd}ensuremath{sigma}$ bond integral even though large discontinuities exist for $mathrm{pp}ensuremath{sigma}$, $mathrm{pp}ensuremath{pi}$, and $mathrm{dd}ensuremath{pi}$." @default.
• W2042993721 created "2016-06-24" @default.
• W2042993721 creator A5011552484 @default.
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• W2042993721 date "2000-11-06" @default.
• W2042993721 modified "2023-10-09" @default.
• W2042993721 title "Analytic Environment-Dependent Tight-Binding Bond Integrals: Application to<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mi>MoSi</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>" @default.
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• W2042993721 doi "https://doi.org/10.1103/physrevlett.85.4136" @default.
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