First-principles study on the electronic structure, phonons and optical properties of LaB6 under high-pressure

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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
发表期刊	JOURNAL OF ALLOYS AND COMPOUNDS
ISSN	0925-8388
卷号	672 页码:419-425
摘要	The 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.
部门归属	[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
关键词	Lanthanum Hexaboride First-principles Electronic Structure Optical Properties
学科领域	Chemistry ; Materials Science ; Metallurgy & Metallurgical Engineering
资助者	National 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]
收录类别	sci
语种	英语
WOS记录号	WOS:000373464000059
引用统计	被引频次：21[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/75801
专题	中国科学院金属研究所
通讯作者	Bao, LH; Tegus, O (reprint author), Inner Mongolia Normal Univ, Inner Mongolia Key Lab Phys & Chem Funct Mat, Hohhot 010022, Peoples R China.
推荐引用方式 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.