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 Xian Zhang;Honglei Zhao;Sen Gao;Qingfeng Zeng

作者机构：School of Advanced Materials and NanotechnologyXidian UniversityXi'an 710071China International Center for Materials DiscoverySchool of Materials Science and EngineeringNorthwestern Poly technical UniversityXi'an 710072China 

出 版 物：《Journal of Rare Earths》 (稀土学报（英文版）)

年 卷 期：2021年第39卷第4期

页      面：453-459页

核心收录：

学科分类：0709[理学-地质学] 0819[工学-矿业工程] 08[工学] 0708[理学-地球物理学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0703[理学-化学] 

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

主　　题：Electronic structure First principles Optical property Er:Lu_(2)O_(3) Rare earths 

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)(0x0.09375)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).