Transferability of the Slater-Koster tight-binding scheme from an environment-dependent minimal-basis perspective

Abstract

Tight-binding Hamiltonian and overlap matrix elements are calculated from the first-principles using the recently developed quasiatomic minimal basis orbitals (QUAMBOs). By decomposing the matrix elements into the hopping and overlap parameters through the Slater-Koster scheme, the transferability of the commonly used two-center approximation in tight-binding parametrization is examined. The analysis results provide very useful insight into the dependence of tight-binding hopping and on-site parameters on the bonding environment of the systems.