Ab-initio calculations of structural,electronic,and optical properties of Zn_3(VO_4)_2

作     者：Nisar Ahmed S Mukhtar Wei Gao Syed Zafar Ilyas 

作者机构：Department of Physics and Applied Mathematics Pakistan Institute of Engineering and Applied Sciences Department of Physics Allama Iqbal Open University Department of Chemical and Materials Engineering the University of Auckland 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2018年第27卷第3期

页      面：220-224页

核心收录：

学科分类：07[理学] 070205[理学-凝聚态物理] 0805[工学-材料科学与工程（可授工学、理学学位）] 0704[理学-天文学] 0702[理学-物理学] 

基　　金：Nisar Ahmed is highly obliged to the Higher Education Commission (HEC) Pakistan  for the grant to get higher studies. The authors are also grateful for the Allama Iqbal Open University (AIOU)  Pakistan for providing the facility of using Wien2k package 

主　　题：density functional theory Zn3(V04)2 electronic structure optical properties 

摘      要：The structural, electronic, and optical properties of Zn3（VO4）2 are investigated using full potential linearized aug- mented plane wave （FP-LAPW） method within the framework of density functional theory （DFT）. Various approaches are adopted to treat the exchange and correlation potential energy such as generalized gradient approximation （GGA）, GGA＋U, and the Tran-Blaha modified Becke-Johnson （TB-mBJ） potential. The calculated band gap of 3.424 eV by TB- mBJ is found to be close to the experimental result （3.3 eV）. The optical anisotropy is analyzed through optical constants, such as dielectric function and absorption coefficient along parallel and perpendicular crystal orientations. The absorption coefficient reveals high absorption （1.5 ×10^6cm^-1） of photons in the ultraviolet region.