Mechanical and electronic properties of Ca1−xMgxO alloys

The structural, mechanical, elastics anisotropy and electronic properties of Ca1−xMgxO in the cubic structure are investigated using density functional theory calculations. The lattice parameters, elastic constants and elastic modulus are in excellent agreement with the experimental and others theoretical data. The sound velocities and the Debye temperatures are calculated for all the Ca1−xMgxO alloys using the calculated elastic constants and elastic modulus. The elastic anisotropy are characterized by calculating several different anisotropic indexes and describing the three dimensional surface constructions. Finally, electronic structure studies show that Ca1−xMgxO alloys are direct band gap semiconductors.