Density functional theory calculations of structural, electronic and optical properties of LaPO4:Eu

doi:10.1016/j.optmat.2014.04.011

	Density functional theory calculations of structural, electronic and optical properties of LaPO4:Eu
	Wang, Xiaoyan 1; Wang, Xin 2; Liu, Wei2 ; Liu, Chaohong 3; Zhang, Zhongju 1; Wang, X (reprint author), Ocean Univ China, Inst Mat Sci & Engn, 238 Songling Rd, Qingdao 266100, Peoples R China.
	2014-07-01
发表期刊	OPTICAL MATERIALS
卷号	36 期号:9 页码:1506-1510
文章类型	Article
摘要	Monoclinic LaPO4 and LaPO4:Eu have been prepared by the hydrothermal method. The phase composition, UV-Vis absorption spectrum, excitation and emission spectra of as-obtained products were measured. Theoretical calculations of the structural, electronic and optical properties of LaPO4 and LaPO4:Eu were also carried out. The results indicated that the lattice parameters, energy gap and optical properties were in good agreement with the experimental results. The impurity energy levels induced by the 4f states of Eu expanded the absorption edge and decreased the band gap. The charge transfer energy of O(2p)-Eu(4f) calculated was about 4.41 eV, which was close to the value achieved in excitation spectrum (4.5 eV). (C) 2014 Elsevier B.V. All rights reserved.
关键词	Castep Eu Doped Lapo4 Luminescence Optical Transition
学科领域	Materials Science ; Optics
DOI	10.1016/j.optmat.2014.04.011
收录类别	SCI
语种	英语
WOS记录号	WOS:000337873000008
引用统计	被引频次：12[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.qdio.ac.cn/handle/337002/23999
专题	海洋生态与环境科学重点实验室实验海洋生物学重点实验室
通讯作者	Wang, X (reprint author), Ocean Univ China, Inst Mat Sci & Engn, 238 Songling Rd, Qingdao 266100, Peoples R China.
作者单位	1.Ocean Univ China, Coll Chem & Chem Engn, Qingdao 266100, Peoples R China 2.Ocean Univ China, Inst Mat Sci & Engn, Qingdao 266100, Peoples R China 3.Chinese Acad Sci, Inst Oceanol, Qingdao 266071, Peoples R China
推荐引用方式 GB/T 7714	Wang, Xiaoyan,Wang, Xin,Liu, Wei,et al. Density functional theory calculations of structural, electronic and optical properties of LaPO4:Eu[J]. OPTICAL MATERIALS,2014,36(9):1506-1510.
APA	Wang, Xiaoyan,Wang, Xin,Liu, Wei,Liu, Chaohong,Zhang, Zhongju,&Wang, X .(2014).Density functional theory calculations of structural, electronic and optical properties of LaPO4:Eu.OPTICAL MATERIALS,36(9),1506-1510.
MLA	Wang, Xiaoyan,et al."Density functional theory calculations of structural, electronic and optical properties of LaPO4:Eu".OPTICAL MATERIALS 36.9(2014):1506-1510.

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Density functional t（1282KB）			限制开放	ODC PDDL	浏览