Electronic band structure calculations are performed for the Be x Zn 1−x Te (0≤x≤1 in steps of 0·2) alloys following the empirical pseudopotential method. The alloying effects are modelled through the modified virtual crystal approximation. Throughout the composition, valence band maximum resides at the point. The conduction band minimum, however, shifts from to X point of symmetry when x = 0·27. The observed crossover from direct to indirect bandgap is well in accordance with the experimental observations. Effect of alloying on the density of states is also discussed. The charge density distribution along a few major planes is computed and discussed. The electronic band structure related parameters like bandwidths, bandgaps and ionicity are reported and compared with experimental data wherever available. We also give estimates of cohesive energy and bulk modulus for the alloys.
A DFT study on structural, vibrational properties, and quasiparticle band structure of solid nitromethane J. Chem. Phys. 138, 184705 (2013); 10.1063/1.4803479Structural properties of bulk Pd0.085Cu0.44Ag0.475 ternary alloy AIP Conf.Abstract. Optical, vibrational and structural properties of II-VI ternary alloys, ZnS x Se 1-x and CdS x Se 1-x are presented in this work. The estimates of elastic constants and vibrational frequencies are provided following the empirical pseudopotential method. The alloying effects are modeled through the virtual and modified virtual crystal approximation. Elastic constants are computed by combining both the VCA and MVCA with the Harrison bond orbital model. The band gaps for a number of alloys are computed to evaluate the refractive index (n) from Moss formula. We give the longitudinal ω LO (0), transverse ω TO (0) optical frequency, static frequency (ε 0 ), high frequency (ε ∞ ) dielectric constant and pressure derivatives of ε 0 , ε ∞ , ω LO (0) and ω TO (0). Moreover, photo-elastic constants are also computed applying the Keating model and prescription of Davydov and Tikhonov.
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