Structural phase stability and elastic behavior of III–V scandium pnictides

A modified interaction potential (MIPM) model (including the covalency effect) has been developed and applied for the first time to investigate the high-pressure structural phase transition of scandium pnictides (ScAs and ScSb). Phase transition pressures are associated with a sudden collapse in volume indicating the occurrence of first order phase transition. The phase transition pressures and associated volume collapses obtained from present potential model show a generally better agreement with available experimental data than others. The elastic constants and their pressure derivatives are also reported. Moreover, the thermo physical properties have also been obtained successfully. Our results are in good agreement with available experimental and theoretical data.