First-principles study of structural and elastic properties of MgSe under hydrostatic pressure

The structural and elastic properties were calculated using ab initio plane wave pseudopotential method within the generalized gradient approximation (GGA). Our results indicated that MgSe undergoes a structural phase transition from NaCl-type (B1) to FeSi-type (B28) at a pressure near to about 111 GPa. The calculated elastic stiffness coefficients presented a linear behaviour versus pressure. The structural parameters and elastic constants of the fundamental ground are generally in good agreement with the available theoretical and experimental data.