The self-interaction-corrected electronic band structure of six alkali fluoride and chloride crystals
- 20 August 1988
- journal article
- Published by IOP Publishing in Journal of Physics C: Solid State Physics
- Vol. 21 (23) , 4285-4309
- https://doi.org/10.1088/0022-3719/21/23/013
Abstract
The self-interaction-corrected form of the local density-functional approximation is used to calculate the electronic band structure of six alkali halide crystals: LiF, NaF, KF, LiCl, NaCl and KCl. Within the LCAO method, the basis functions are chosen to be Bloch sums of the occupied states of the constitution ions, plus a number of single Gaussian Bloch sums to augment the variational freedom. Without the self-interaction correction (SIC), the local density approximation predicts band gaps for the alkali halides which are 30-50% too small relative to experiment. Application of the SIC brings the agreement to within 15% for the alkali fluorides, and to within 5% for the alkali chlorides.Keywords
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