The Bowing Parameters of Ca_χMg_1-χO Ternary Alloys

Abstract

On the basis of first principles calculations using density functional theory, we explore the structural and electronic properties of two binaries: CaO and MgO in rock salt structures. Structural properties of the semiconductor Ca χ Mg 1-χ O alloys are derived from total-energy minimization within the General Gradient Approximation. The band gap bowing parameters dependence is very powerful Calcium composition. The results offer that an average bowing parameter of Ca χ Mg 1-χ O alloys is b = ~0.583$ eV. We analyzed the volume deformation, charge transfer and structural relaxation effects of the Ca χ Mg 1-χ O alloys.