First-Principles Investigations of Structural, Elastic, Mechanical Properties of ZnCr₂S₄ under Pressure

The structural, elastic, mechanical, and high-pressure properties of spinel ZnCr₂S₄ have been studied by pseudopotential density functional theory static calculations. Both local density (LDA) and generalized gradient (GGA) approximations are used to model exchange-correlation effects. Our results show that the structural parameters obtained by geometry optimization are in agreement with other experimental results. The polycrystalline aggregate elastic parameters are calculated from the single crystal elastic constants via the Voigt–Reuss–Hill approximations. Mechanical stability, ductility/brittleness, elastic anisotropy, Debye temperature, and pressure dependence of the elastic constants of the spinel ZnCr₂S₄ are also presented. We believe that these results will spark more experimental interest to these compounds; by combining the experimental findings with the calculation results, a near total understanding of the high-pressure properties of this material is possible.