Abstract
AbstractWe present the results of first‐principles study of the structural and electronic properties of Bex Zn1–x S and Bex Zn1–x Te alloys for different concentrations x. The computational method is based on the full‐potential muffin‐tin orbitals method (FP‐LMTO) in the framework of density‐functional theory (DFT). The exchange and correlation energy is described in the local density approximation (LDA) using Perdew–Wang parameterization. We have investigated the effect of composition on the ground‐state properties, band gap and effective mass. We report the results concerning the variation of the gaps and crossover of the direct, indirect bandgap and the bowing. Using the approach of Zunger and coworkers, the microscopic origins of bandgap bowing have been detailed and explained. A reasonable agreement is found from the comparison of our results with other theoretical calculations. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
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