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
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.