The Bowing Parameters of Ca<sub>χ</sub>Mg<sub>1-χ</sub>O Ternary Alloys
The Bowing Parameters of Ca<sub>χ</sub>Mg<sub>1-χ</sub>O Ternary Alloys作者机构：Department of Electric Program Vacational School of Van Yuzuncu Yil University Van Turkey Physics Department Faculty of Sciences Yüzüncü Yil University Van Turkey
出 版 物：《Journal of Modern Physics》 (现代物理（英文）)
年 卷 期：2014年第5卷第15期
页 面：1546-1551页
主 题：Density Functional Theory Ternary Alloys Band-Gap Bowing Parameter
摘 要：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.
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