Abstract
AbstractElectronic energy bands of ZnS, ZnSe, and ZnTe crystals evaluated within the mixed basis approach with using the core Bloch states and plane waves. The exchange‐correlation potential has been derived from the new exchange‐correlation‐energy functional including the density gradient corrections and the intra‐atomic Coulomb term U. The calculated energy band structure parameters of the crystals show an improvement compared with the LDA results. The semicore Zn 3d state energies are closer to experimental data than those obtained within the LDA approach. (© 2010 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
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