Nguyen-Manh, DucPettifor, David GVitek, Vaclav2023-05-232023-05-232000-11-062016-02-18https://repository.upenn.edu/handle/20.500.14332/41080We 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.©1994 American Physical Society. All rights reserved.Atomic, Molecular and Optical PhysicsEngineeringMaterials Science and EngineeringPolymer and Organic MaterialsPolymer ScienceArticle