The Bowing Parameters of Ca<sub>χ</sub>Mg<sub>1-χ</sub>O Ternary Alloys

• 作者: Bahattin Erdinc Emel Kilit Dogan Harun Akkus Mehmet Nurullah Secuk Murat Aycibin Sinem Erden Gulebaglan
• 来源期刊: 现代物理(英文)
• 学科: 化学
• 关键词: Density Functional Theory TERNARY ALLOYS Band-Gap BOWING PARAMETER
• 年，卷（期）: xdwlyw_2014,（15）
• 页码范围: 1546-1551
• 页数: 6页
• 分类号: O6

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.