Elastic and Optoelectronic Properties of KCdF3:ab initio Calculations through LDA/GGA/TB-mBJ within FP-LAPW Method

作     者：K. Ephraim Babu N. Murali K. Vijaya Babu B. Kishore Babu V. Veeraiah 

作者机构：Modelling and Simulation in Materials Science Laboratory Department of Physics Andhra University Visakhapatnam 530003 Andhra Pradesh India Department of Engineering Chemistry A UCE(A) Andhra University Visakhapatnam 530003 Andhra Pradesh India 

出 版 物：《Chinese Physics Letters》 (中国物理快报（英文版）)

年 卷 期：2015年第32卷第1期

页      面：108-112页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 0805[工学-材料科学与工程（可授工学、理学学位）] 0703[理学-化学] 0704[理学-天文学] 070301[理学-无机化学] 

基　　金：Supported by UGC New Delhi through UGC-BSR(JRF)fellowships 

主　　题：GGA Cd Elastic and Optoelectronic Properties of KCdF3:ab initio Calculations through LDA/GGA/TB-mBJ within FP-LAPW Method LDA FP 

摘      要：Ab initio calculations are performed on the electronic, structural, elastic and optical properties of the cubic per- ovskite KCdF3. Tile Kohn Sham equations are solved by applying the full potential linearized augmented plane wave （FP-LAPW） method. The exchange correlation effects are included through the local density approximation （LDA ）, generalized gradient approximation （GGA） and modified Becke-Johnson （mBJ） exchange potential The calculated lattice constant is in good agreement with the experimental result. The elastic properties such as elastic constants, anisotropy factor, shear modulus, Young＇s modulus and Poisson＇s ratio are calculated. KCdF3 is ductile and elastically anisotropic. The calculations of the electronic band structure, density of states （DOS） and charge density show that this compound has an indirect energy band gap （M-F） with a mixed ionic and covalent bonding. The contribution of the different bands is analyzed from the total and partial density of states curves. Optical response of the dielectric functions, optical reflectivity, absorption coefficient, real part of optical conductivity, refractive index, extinction coefficient and electron energy loss, are presented for the energy range of O-40eV. The compound KCdF3 can be used for high-frequency optical and optoelectronic devices.