First Principle Calculations of the Ground and Excited State Properties of RbPbF3

• 来源期刊: 中国物理快报（英文版）
• 年，卷（期）: 2013,（9）
• 页码范围: 128-131
• 页数: 4页
• 语种: 英文
• DOI: 10.1088/0256-307X/30/9/097101

摘要

Structural,elastic,electronic,chemical bonding and optical properties of the cubic RbPbF3 compound under pressure 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 exchange potential.The lattice constant and band gap of the cubic RbPbF3 decreases with enhanced pressure.RbPbF3 is brittle,elastically anisotropic,and a direct bandgap material Its optical properties such as refractive index n(ω),extinction coefficient k(ω),reflectivity R(ω),and optical conductivity σ(ω) are predicted.