Orbital non-orthogonality in surface-state theory
|Title||Orbital non-orthogonality in surface-state theory|
|Author(s)||Kenneth W. Sulston, S. G. Davison|
|Journal||Physica B-Condensed Matter|
|Abstract||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.|
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