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Abstract: Using first-principle method, we investigate the structural, electronic, optical and thermodynamic properties of the strontium semiconductors Pb1− x Sr x S with 25%, 50% and 75% of Sr. The calculations are performed by using the full-potential linearized augmented plane wave (FP-LAPW) method. As exchange–correlation potential we used the generalized gradient approximation (GGA) of Perdew et al. The variation of the calculated equilibrium lattice constant versus concentration shows that a small deviation from Vegard’s law is clearly visible with downward bowing parameter equal to 0.009Å. The bulk modulus as a function of x for Pb1− x Sr x S alloy shows a significant deviation from the linear concentration dependence (LCD) with downward bowing equal to 6.62GPa. The different roles of structural and chemical effects on the gap bowing and its variation with composition are identified and discussed. In addition, density of states and optical properties were calculated and compared to the available experimental data and previous theoretical works. On the other hand, the thermodynamic stability of these alloys was investigated by calculating the excess enthalpy of mixing ΔH m as well as the phase diagram. [ABSTRACT FROM AUTHOR]

Abstract: The ab initio full potential linearized augmented plane wave (FP-LAPW) method within density functional theory was applied to study the structural and electronic properties of the compounds SrS, SrSe, SrTe and their alloy SrS1−xSex in the NaCl structure. Results are obtained using both the local density approximation (LDA) and the generalized gradient approximation (GGA) for the exchange-correlation potentials. The ground-state properties, like lattice constant and bulk modulus obtained from our calculations agree very well with experimental and other theoretical calculations. We present the main features of electronic properties, where the electronic band structure shows that the fundamental energy gap is indirect . Moreover the alternative form of GGA proposed by Engel and Vosko (GGA-EV) is also used for band structure calculations. Results obtained with this approximation show that significant improvement over other theoretical work are closer to the experimental data. The effect of composition on lattice parameter and bulk modulus was investigated. Deviations of the lattice constant from Vegard’s law and the bulk modulus from linear concentration dependence were observed for the alloy. Moreover, the microscopic origins of the gap bowing were explained. In addition the thermodynamic stability of the alloy was investigated by calculating the critical temperature for SrS1−xSex alloy. [Copyright &y& Elsevier]