ملخص: We use the empirical pseudopotential method to calculate the band structure and the density of states of materials with d valence electrons. We choose for this calculation a prototype of the I-VII semiconductors family: the copper chloride CuCl. The problematic d levels are avoided by developing the wave function in a high number of plane waves and using a strong nonlocal pseudopotential. The results are in good agreement with previous calculations and experimental data and show that the use of pseudopotentials is possible for the calculation of the band structures and related physical properties.

لغة: إنجليزية