APPLICABILITY OF THE EMPIRICAL PSEUDOPOTENTIAL METHOD TO SEMICONDUCTORS WITH D-VALENCE-ELECTRONS

Citation
M. Ferhat et al., APPLICABILITY OF THE EMPIRICAL PSEUDOPOTENTIAL METHOD TO SEMICONDUCTORS WITH D-VALENCE-ELECTRONS, Physics letters. A, 216(1-5), 1996, pp. 187-190
Citations number
30
Categorie Soggetti
Physics
Journal title
ISSN journal
03759601
Volume
216
Issue
1-5
Year of publication
1996
Pages
187 - 190
Database
ISI
SICI code
0375-9601(1996)216:1-5<187:AOTEPM>2.0.ZU;2-6
Abstract
We use the empirical pseudopotential method to calculate the band stru cture and the density of states of materials with d valence electrons. We choose for this calculation a prototype of the I-VII semiconductor s family: the copper chloride CuCl. The problematic d levels are avoid ed by developing the wave function in a high number of plane waves and using a strong nonlocal pseudopotential. The results are in good agre ement with previous calculations and experimental data and show that t he use of pseudopotentials is possible for the calculation of the band structures and related physical properties.