GGA + U Study of the Optical Properties of α-BeH2  

作　　者：Uko Ofe Uko Ofe(Department of Pure and Applied Physics, Veritas University, Abuja, Nigeria)

机构地区：[1]Department of Pure and Applied Physics, Veritas University, Abuja, Nigeria

出　　处：《Open Journal of Applied Sciences》2024年第6期1507-1511,共5页应用科学（英文）

摘　　要：The optical properties of α-BeH2 in an Orthorhombic crystal structure with the space group (Ibam) are investigated. We have calculated the optical properties including dielelectric function, refractive index and extinction coefficient, using density functional approach. A theoretical explanation of the relationship between the dielectric function and other optical constants has been provided. Furthermore, the real and imaginary components of the dielectric function have been examined. The effects of the exchange-correlation potentials (GGA and GGA + U) applied on this compound’s absorption peaks and edges have also been investigated. It was found that using the GGA + U approximation caused the conduction band to shift, which in turn caused the initial absorption peak to shift.The optical properties of α-BeH2 in an Orthorhombic crystal structure with the space group (Ibam) are investigated. We have calculated the optical properties including dielelectric function, refractive index and extinction coefficient, using density functional approach. A theoretical explanation of the relationship between the dielectric function and other optical constants has been provided. Furthermore, the real and imaginary components of the dielectric function have been examined. The effects of the exchange-correlation potentials (GGA and GGA + U) applied on this compound’s absorption peaks and edges have also been investigated. It was found that using the GGA + U approximation caused the conduction band to shift, which in turn caused the initial absorption peak to shift.

关 键 词：Dielectric Function Optical Properties GGA and GGA + U Approximations 

分 类 号：O56[理学—原子与分子物理]