The equilibrium structure and the electronic properties of III-V zinc-

We 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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The structural and electronic properties of the ternary Cu x Ag 1-x I, alloy have been calculated, using the full-potential linear muffin-tin-orbital (FP-LMTO) method based on density functional theory, within both the local density approximation and the generalized gradient approximation (GGA). The equilibrium lattice constants and the bulk modulus are compared with previous theoretical calculations. The concentration dependence of the electronic band structure and the direct-indirect band gaps is also investigated. Using the approach of Zunger and co-workers the microscopic origins of the gap bowing were also explained.