文献类型：期刊文献

英文题名：First Principles Study on the Electronic Structure and Optical Properties of La Doped YB6 Crystals

作者：Tang, Hongbo LI, Qiuyue Zhou, Jian Xiao, Lihua Peng, Ping

第一作者：Tang, Hongbo

通信作者：Xiao, LH[1]|[14440d72ac22ae53efacd]肖立华;

机构：[1]Yichun Univ, Key Lab Jiangxi Univ Appl Chem & Chem Biol, Yichun 336000, Peoples R China;[2]Guizhou Inst Technol, Sch Mat & Met Engn, Guiyang 550003, Peoples R China;[3]Hunan Univ, Sch Mat Sci & Engn, Changsha 410082, Hunan, Peoples R China

第一机构：Yichun Univ, Key Lab Jiangxi Univ Appl Chem & Chem Biol, Yichun 336000, Peoples R China

通信机构：corresponding author), Guizhou Inst Technol, Sch Mat & Met Engn, Guiyang 550003, Peoples R China.|贵州理工学院材料与冶金工程学院;贵州理工学院;

年份：2022

卷号：28

期号：1

起止页码：9-13

外文期刊名：MATERIALS SCIENCE-MEDZIAGOTYRA

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000760341800002)】；

基金：This work is financially supported by the National Natural Science Foundation of China (Nos. 51776046, 61751501), the Foundation of Jiangxi Provincial Education Department (Grant Nos. GJJ161022 and GJJ161035), the Science and Technology Project of Guizhou Province ([2019]1133) and Youth Science and Technology Talent Development Fund in Guizhou Provincial Department of Education ([2018]250).

语种：英文

外文关键词：YB6; doped; first principles; optical property

摘要：We have investigated the optical properties of La (0, 0.125, 0.250) doped YB6 by means of first-principles calculations within the framework of density functional theory. It was found that electronic and optical properties of YB6 crystals varied remarkably when Y atoms were replaced with La atoms. Furthermore, with increasing content of La in YB6 crystals from 12.5 % to 25 % reflectivity and absorption coefficient of near infrared light decreased obviously, while the transmittance was enhanced.