First-principles study of electronic structure and optical properties of Er:Lu_(2)O_(3)  

作　　者：Xian Zhang Honglei Zhao Sen Gao Qingfeng Zeng 

机构地区：[1]School of Advanced Materials and Nanotechnology,Xidian University,Xi'an 710071,China [2]International Center for Materials Discovery,School of Materials Science and Engineering,Northwestern Poly technical University,Xi'an 710072,China

出　　处：《Journal of Rare Earths》2021年第4期453-459,共7页稀土学报（英文版）

基　　金：Project support by the National Natural Science Foundation of China(51372203.51332004,51571166).

摘　　要：In the present computational study,we found that Er:Lu_(2)O_(3)materials have promise for application in laser applications.The crystal structure and the electronic and optical properties of Er:Lu_(2)O_(3)materials were studied using first-principle calculations under the framework of density functional theory.Based on the experimental and calculated results,the structure of Lu_(2)O_(3)was established.The calculated results show that doping by Er^(3+)can effectively improve its absorption coefficient in the ultraviolet region and improve the static dielectric constant of Lu_(2)O_(3).As the doping concentration of Er^(3+)increases,the energy of the valence band electrons excited to the conduction band decreases,and the transition is more likely to occur.The absorption coefficient,reflectance,and electron energy loss spectroscopy are bathochromic shifted.The Lu_(2-x)Er_(x)O_(3)(0<x<0.09375)system still retains a low absorption coefficient reflectance in the mid-infrared and visible regions.Our calculations therefore show that rare earth doping can effectively regulate the electronic structure and optical properties of Lu_(2)O_(3).

关 键 词：Electronic structure First principles Optical property Er:Lu_(2)O_(3) Rare earths 

分 类 号：TQ174.1[化学工程—陶瓷工业]