FirstPrincipleCalculations of the Ground and Excited State Properties of RbPbF_(3)

作     者：Hayatullah G.Murtaza R.Khenata S.Naeem M.N.Khalid S.Mohammad 

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.