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

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.