Departmental Papers (MSE)

Document Type

Journal Article

Date of this Version

11-6-2000

Publication Source

Physical Review Letters

Volume

85

Issue

19

Start Page

4136

Last Page

4139

DOI

10.1103/PhysRevLett.85.4136

Abstract

We present the first derivation of explicit analytic expressions for the environmental dependence of the σ, π, and δ 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 C11b MoSi2 but also predicts the absence of any discontinuity between first and second nearest neighbors for the ddσ bond integral even though large discontinuities exist for ppσ, ppπ, and ddπ.

Copyright/Permission Statement

©1994 American Physical Society. All rights reserved.

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Date Posted: 25 May 2016

This document has been peer reviewed.