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The Bowing Parameters of CaχMg1-χO Ternary Alloys

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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 CaχMg1-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 CaχMg1-χO alloys is b = ~0.583$ eV. We analyzed the volume deformation, charge transfer and structural relaxation effects of the CaχMg1-χO alloys.
Cite this paper
Gulebaglan, S. , Dogan, E. , Aycibin, M. , Secuk, M. , Erdinc, B. and Akkus, H. (2014) The Bowing Parameters of CaχMg1-χO Ternary Alloys. Journal of Modern Physics, 5, 1546-1551. doi: 10.4236/jmp.2014.515155. 
 

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