文献类型：会议论文

英文题名：GGA plus U Study of the elastic, electronic, and optical properties of Ceb(6)

作者：Xiao, L. H. Su, Y. C. Shao, Fang Peng, Ping

第一作者：肖立华;Xiao, L. H.

通信作者：Xiao, LH[1];Xiao, LH[2]

机构：[1]Guizhou Inst Technol, Sch Mat & Met Engn, Guiyang, Peoples R China;[2]Cent South Univ, Sch Mat Sci & Engn, Changsha, Hunan, Peoples R China;[3]Guizhou Inst Technol, Sch Mech Engn, Guiyang, Peoples R China;[4]Hunan Univ, Sch Mat Sci & Engn, Changsha, Hunan, Peoples R China

第一机构：贵州理工学院材料与冶金工程学院

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

会议论文集：3rd International Conference on Energy Science and Applied Technology (ESAT)

会议日期：JUN 25-26, 2016

会议地点：Wuhan, PEOPLES R CHINA

语种：英文

外文关键词：CeB6; first-principles calculations; electronic structures; elastic constants; optical properties

年份：2016

摘要：The optical and electronic properties of CeB6 have been explored in detail based on a density functional theory and a GGA+U approach. It was found that the calculated structural parameters were consistent with previously reported experimental and theoretical data. At U-f = 3 eV, the polycrystal-line values of the elastic constants and bulk modulus are consistent with values determined experimentally. Furthermore, the optical properties of CeB6 including the absorption spectrum, dielectric function" extinction coefficient, refractive index, energy loss spectrum, and reflectivity, were also calculated and analyzed in detail. The optical spectra were assigned primarily to interband contributions from B 2p valence bands to Ce 5d conduction bands. These results show that this GGA+U-f approach is an efficient and useful method for analysis of rare-earth elements that contain 4f electrons, which are critical in determination of elastic constants and bulk modulus.