Author(s)

Sinem Erden Gulebaglan^1*, Emel Kilit Dogan², Murat Aycibin², Mehmet Nurullah Secuk², Bahattin Erdinc², Harun Akkus²

¹Department of Electric Program, Vacational School of Van, Yuzuncu Yil University, Van, Turkey.
²Physics Department, Faculty of Sciences, Yüzüncü Yil University, Van, Turkey.

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_χMg_1-χO 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_χMg_1-χO alloys is b = ~0.583$ eV. We analyzed the volume deformation, charge transfer and structural relaxation effects of the Ca_χMg_1-χO alloys.

Density Functional Theory, Ternary Alloys, Band-Gap Bowing Parameter

Gulebaglan, S. , Dogan, E. , Aycibin, M. , Secuk, M. , Erdinc, B. and Akkus, H. (2014) The Bowing Parameters of Ca_χMg_1-χO Ternary Alloys. Journal of Modern Physics, 5, 1546-1551. doi: 10.4236/jmp.2014.515155.