Orbital non-orthogonality in surface-state theory
Sulston, Kenneth W.Davison, S. G.
Physica B-Condensed Matter
Mathematical and Computational Sciences
The introduction of non-orthogonal atomic orbitals, into the tight-binding approximation, gives rise to the existence of overlap terms in electronic band-structure calculations. In contrast to the zero-overlap situation, it is helpful to employ a tensorial Green-function approach to access the surface density of states, and investigate the effects of overlap on its behaviour. (C) 2003 Elsevier B.V. All rights reserved.