Ab initio calculation of fundamental properties of CaxMg1−xA (A=Se and Te) alloys in the rock-salt structure

► Based on DFT calculations, CaxMg1−xA (A=Se and Te) alloys have been investigated. ► Elastic constants increase monotonically with Ca content. ► Optical phonon frequencies vs Ca content are well fitted by quadratic relations. ► Electron effective mass vs Ca content have practically the same shape.