Structural, electronic, elastic, optical and thermodynamic properties of copper halides CuCl, CuBr and their ternary alloys CuCl1−xBrx (0.0 ≤ x ≤ 1.0) using full-potential linear muffin-tin orbital (FP-LMTO) method

The structural, electronic, elastic, and thermodynamic properties of alloy CuCl1−xBrx in B3 (zinc blend) phase are investigated to investigate the effect of substitution of Br in CuCl in the range 0 ≤ x ≤ 1. For this purpose, first-principal calculations are used via the full-potential linear muffin-tin orbital (FP-LMTO). The exchange and correlation energy is described in the generalized gradient approximation (GGA). The effect of composition on lattice constant, bulk modulus and band gap is investigated. The concentration dependence of the electronic band structure and the direct-indirect band gap structures are also investigated. Using the approach of Zunger and co-workers, the microscopic origins of band gap bowing parameter have been interpreted. The refractive index, electron (hole) and valence effective masses are also calculated. Furthermore, thermodynamic stability of CuCl1−xBrx ternary alloys is studied by calculating the excess enthalpy of mixing ΔHm as well as the phase diagram.