FirstPrincipleCalculations of the Ground and Excited State Properties of RbPbF_(3)
地面的FirstPrincipleCalculations和RbPbF3的激发态性质作者机构:Materials Modeling LabHazara UniversityMansehraPakistan Materials Modeling LabDepartment of PhysicsIslamia College UniversityPeshawarPakistan LPQ3M LaboratoryInstitute of Science and TechnologyUniversity of MascaraAlgeria Department of Physics and AstronomyKing Saud UniversityP.O.Box 2455Riyadh 11451Saudi Arabia
出 版 物:《Chinese Physics Letters》 (中国物理快报(英文版))
年 卷 期:2013年第30卷第9期
页 面:128-131页
核心收录:
学科分类:07[理学] 0805[工学-材料科学与工程(可授工学、理学学位)] 0704[理学-天文学] 0701[理学-数学] 070101[理学-基础数学]
基 金:Supported by the Deanship of Scientific Research at King Saud University under Grant No RPG-VPP-088
主 题:potential. material. method.
摘 要:Structural,elastic,electronic,chemical bonding and optical properties of the cubic RbPbF 3 compound under pres-sure are studied using a highly accurate state-of-the-art full potential linearized augmented plane wave *** exchange correlation effects are included through the generalized gradient and modified Becke–Johnson ex-change *** lattice constant and band gap of the cubic RbPbF 3 decreases with enhanced *** 3 is brittle,elastically anisotropic,and a direct bandgap *** optical properties such as refractive index𝑜(ω),extinction coefficient𝑙(ω),reflectivity𝑆(ω),and optical conductivity𝜏(ω)are predicted.