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 m...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 method.The exchange correlation effects are included through the generalized gradient and modified Becke–Johnson ex-change potential.The lattice constant and band gap of the cubic RbPbF 3 decreases with enhanced pressure.RbPbF 3 is brittle,elastically anisotropic,and a direct bandgap material.Its optical properties such as refractive index𝑜(ω),extinction coefficient𝑙(ω),reflectivity𝑆(ω),and optical conductivity𝜏(ω)are predicted.展开更多
基金Supported by the Deanship of Scientific Research at King Saud University under Grant No RPG-VPP-088.
文摘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 method.The exchange correlation effects are included through the generalized gradient and modified Becke–Johnson ex-change potential.The lattice constant and band gap of the cubic RbPbF 3 decreases with enhanced pressure.RbPbF 3 is brittle,elastically anisotropic,and a direct bandgap material.Its optical properties such as refractive index𝑜(ω),extinction coefficient𝑙(ω),reflectivity𝑆(ω),and optical conductivity𝜏(ω)are predicted.
