Theoretical study of the phase transformation of ZnSe0.5Te0.5 alloy under pressure

The structural properties and pressure-induced solid–solid phase transitions of ternary alloy ZnSe0.5Te0.5 have been investigated using first principles calculations. The sequence of the phase transition, structural parameters, relative volume changes, formation energies and electronic properties have been analyzed in detail. The results indicate that the cation–anion interaction plays an important role in the process of structural transition. Zn–Se bonds are more subject to applied pressure than Zn–Te bonds in the alloy. The different orders of phase transition between of ZnSe and ZnTe are caused mainly by the electronegativity difference of Se and Te.