Open AccessThe role of d-states in semiconductors
Author(s) -
Walter A. Harrison,
Galen K. Straub
Publication year - 1998
Language(s) - English
Resource type - Reports
DOI - 10.2172/319829
Subject(s) - valence (chemistry) , valence band , hartree–fock method , maxima , binding energy , density functional theory , semiconductor , physics , density matrix , atomic physics , quantum mechanics , condensed matter physics , chemistry , band gap , quantum , art , performance art , art history
The shift in the valence-band maxima due to pd-coupling is calculated in tight-binding theory using universal coupling matrix elements and Hartree-Fock term values. The resulting shifts are smaller than those predicted by Wei and Zunger in the Local Density Approximation, largely because d-states lie much lower, relative to the valence-band maximum, from hartree-Fock theory. Comparison with experimental energy differences indicates Hartree-Fock is more appropriate. This suggests that the much simpler theory may be preferable for estimating the valence-band shift and the many other related properties affected by d-states