The Bowing Parameters of Ca_χMg_1-χO Ternary Alloys  

作　　者：Sinem Erden Gulebaglan Emel Kilit Dogan Murat Aycibin Mehmet Nurullah Secuk Bahattin Erdinc Harun Akkus 

机构地区：[1]Department of Electric Program, Vacational School of Van, Yuzuncu Yil University, Van, Turkey [2]Physics Department, Faculty of Sciences, Yüzüncü Yil University, Van, Turkey

出　　处：《Journal of Modern Physics》2014年第15期1546-1551,共6页现代物理（英文）

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.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.

关 键 词：Density Functional Theory TERNARY ALLOYS Band-Gap BOWING PARAMETER 

分 类 号：O6[理学—化学]