Analytic environment-dependent tight-binding bond integrals: application to MoSi2.
We present the first derivation of explicit analytic expressions for the environmental dependence of the sigma, pi, and 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) MoSi2 but also predicts the absence of any discontinuity between first and second nearest neighbors for the ddsigma bond integral even though large discontinuities exist for ppsigma, pppi, and ddpi.
Nguyen-Manh
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Department of Materials, University of Oxford, Oxford, Parks Road, OX1 3PH, United Kingdom.
Pettifor
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Vitek
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