Phys. Rev. B 72, 205123 (2005) [8 pages]Transferability of the Slater-Koster tight-binding scheme from an environment-dependent minimal-basis perspectiveReceived 14 June 2004; revised 16 June 2005; published 21 November 2005 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. © 2005 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.72.205123
DOI:
10.1103/PhysRevB.72.205123
PACS:
71.15.Ap, 31.15.Ct, 71.15.Pd
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