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First-principles study on the electronic structure, phonons and optical properties of LaB6 under high-pressure
Chao, Luomeng; Bao, Lihong; Wei, Wei; Tegus, O.; Zhang, Zhidong; Bao, LH; Tegus, O (reprint author), Inner Mongolia Normal Univ, Inner Mongolia Key Lab Phys & Chem Funct Mat, Hohhot 010022, Peoples R China.
2016-07-05
Source PublicationJOURNAL OF ALLOYS AND COMPOUNDS
ISSN0925-8388
Volume672Pages:419-425
AbstractThe electronic structure, phonons and optical properties of LaB6 compound under different pressure have been studied by first-principles calculation. The electronic structure calculation shows that the d band along the M-Gamma direction of the Brillouin zone moves up with increasing pressure and the band minimum is above the Fermi level at 45 GPa. The pressure-induced charge transfer from La to B atoms is reflected in the upshift of d band along the M-Gamma direction with pressure. The calculated phonon dispersion curve at zero pressure is in good agreement with the experimental results. However, the phonon dispersion under high pressure does not show any information about the phase transition at 10 GPa, which was reported previously. The acoustic and optical phonon modes harden all the way with increasing pressure. In addition, the dielectric function is in accordance with the Drude model in the pressure range of 0 GPa -35 GPa and follows the Lorentz model at 45 GPa. The LaB6 compound exhibits better visible light transmittance performance with the increasing pressure in the range of 0 GPa-35 GPa and visible light transmittance peak would be shifted towards ultraviolet region. (C) 2016 Elsevier B.V. All rights reserved.
description.department[chao, luomeng ; zhang, zhidong] chinese acad sci, inst met res, shenyang natl lab mat sci, 72 wenhua rd, shenyang 110016, peoples r china ; [chao, luomeng ; bao, lihong ; wei, wei ; tegus, o.] inner mongolia normal univ, inner mongolia key lab phys & chem funct mat, hohhot 010022, peoples r china
KeywordLanthanum Hexaboride First-principles Electronic Structure Optical Properties
Subject AreaChemistry ; Materials Science ; Metallurgy & Metallurgical Engineering
Funding OrganizationNational Natural Science Foundation of China [51302129, 51331006]; Fundamental Research Open Project of Inner Mongolia [20130902]; Program for Young Talents of Science and Technology in Universities of Inner Mongolia Autonomous Region [NJYT-14-B03]
Indexed Bysci
Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/75801
Collection中国科学院金属研究所
Corresponding AuthorBao, LH; Tegus, O (reprint author), Inner Mongolia Normal Univ, Inner Mongolia Key Lab Phys & Chem Funct Mat, Hohhot 010022, Peoples R China.
Recommended Citation
GB/T 7714
Chao, Luomeng,Bao, Lihong,Wei, Wei,et al. First-principles study on the electronic structure, phonons and optical properties of LaB6 under high-pressure[J]. JOURNAL OF ALLOYS AND COMPOUNDS,2016,672:419-425.
APA Chao, Luomeng.,Bao, Lihong.,Wei, Wei.,Tegus, O..,Zhang, Zhidong.,...&Tegus, O .(2016).First-principles study on the electronic structure, phonons and optical properties of LaB6 under high-pressure.JOURNAL OF ALLOYS AND COMPOUNDS,672,419-425.
MLA Chao, Luomeng,et al."First-principles study on the electronic structure, phonons and optical properties of LaB6 under high-pressure".JOURNAL OF ALLOYS AND COMPOUNDS 672(2016):419-425.
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