Self-Consistent Energy Bands of LiF
- 15 February 1973
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 7 (4), 1721-1723
- https://doi.org/10.1103/physrevb.7.1721
Abstract
As a result of changes made in the method used by Drost and Fry, new self-consistent LiF energy bands were obtained. The experimental band gap is obtained for an exchange parameter of 0.95. Self-consistency causes approximately half an electron to be removed from the interstitial regions and placed near the F ion. It is seen that 4-, 5-, and 6-point Brillouin-zone grids give reasonably accurate energy differences, but the actual position of the bands may differ by several electron volts from the results of a larger sampling.Keywords
This publication has 5 references indexed in Scilit:
- Convergence of Reciprocal-Lattice Expansions and Self-Consistent Energy Bands of NaFPhysical Review B, 1972
- A Self-Consistent Procedure for the Linear-Combination-of-Atomic-Orbitals Method: Application to LiFPhysical Review B, 1972
- Application of the Method of Tight Binding to the Calculation of the Energy Band Structures of Diamond, Silicon, and Sodium CrystalsPhysical Review B, 1971
- Self-Consistent Orthogonalized-Plane-Wave Energy-Band Study of SiliconPhysical Review B, 1970
- Self-Consistent Orthogonalized-Plane-Wave and Empirically Refined Orthogonalized-Plane-Wave Energy-Band Models for Cubic ZnS, ZnSe, CdS, and CdSePhysical Review B, 1969