Pressure induced B3-B1 structural phase transformation and elastic properties of semi-magnetic semiconductors Zn1-xMxSe (M = Mn, Fe and Cd)

We have employed an effective interionic interaction potential approach to describe the high-pressure phase transformation and mechanical properties of diluted magnetic semiconductors Zn(1-x)M(x)Se (M = Mn, Fe and Cd). This potential consists of the long-range Coulomb and three-body interactions (TBI) and the Hafemeister and Flygare type short-range overlap repulsion extended up to the second neighbour ions and the van der Waals (vdW) interaction. Our calculated results have revealed reasonably good agreement with the available experimental data on the phase transition pressures (P(t) = 10, 12, 10 GPa) and the elastic properties of Zn(1-x)M(x)Se. The equation of state curves (plotted between V (P)/V (0) and pressure) for both the zincblende (B3) and rocksalt (B1) structures obtained by us are in fairly good agreement with the experimental results. The calculated values of the volume collapses (Delta V (P)/ V (0)) are also closer to the observed data. Further, the variations of the second- and third-order elastic constants with pressure have followed a systematic trend, which are almost identical to those exhibited by the observed data measured for other compounds of this family.