Density functional theory calculations, growth, structure, and optical properties of birefringent LiNaV2O6

CORC > 新疆理化技术研究所 > 中国科学院新疆理化技术研究所 > 中国科学院特殊环境功能材料与器件重点试验室

	Density functional theory calculations, growth, structure, and optical properties of birefringent LiNaV2O6
	Kong, QR (Kong, Qingrong); Yang, Y (Yang, Yun); Liu, LL (Liu, Lili); Bian, Q (Bian, Qiang); Lei, BH (Lei, Bing-Hua); Li, LP (Li, Linping); Yang, ZH (Yang, Zhihua); Su, Z (Su, Zhi); Pan, SL (Pan, Shilie)
刊名	JOURNAL OF MATERIALS RESEARCH
	2016
卷号	31 期号:4 页码:488-494
关键词	structural crystal growth differential thermal analysis (DTA)
英文摘要	A congruent melting compound LiNaV2O6 has been synthesized by high-temperature solution reaction and it has been grown with sizes up to 11 x 6 x 2 mm(3) by the top-seeded growth method for the first time. LiNaV2O6 crystallizes in the monoclinic system with space group C2/c, with a = 10.184(2) angstrom, b = 9.067(2) angstrom, c = 5.8324(11) angstrom, = 108.965(14)degrees. UV-Vis-NIR diffuse reflectance spectrum of LiNaV2O6 shows that it has a wide transmittance range from 385 to 2500 nm. The ab initio calculations show that the birefringence of LiNaV2O6 is 0.136 at 589.3 nm. Therefore, LiNaV2O6 may be a new birefringent material. Based on the analysis of the relationship between crystal structure and linear optical properties, it is found that the large birefringence is attributed to the particular arrangement of V-O anionic groups.
收录类别	SCI
WOS记录号	WOS:000371706500008
内容类型	期刊论文
源URL	[http://ir.xjipc.cas.cn/handle/365002/4679]
专题	新疆理化技术研究所_中国科学院特殊环境功能材料与器件重点试验室新疆理化技术研究所_材料物理与化学研究室
作者单位	1.Xinjiang Normal Univ, Coll Chem & Chem Engn, Urumqi 830054, Peoples R China 2.Chinese Acad Sci, Xinjiang Tech Inst Phys & Chem, Key Lab Funct Mat & Devices Special Environm, Xinjiang Key Lab Elect Informat Mat & Devices, Urumqi 830011, Peoples R China
推荐引用方式 GB/T 7714	Kong, QR ,Yang, Y ,Liu, LL ,et al. Density functional theory calculations, growth, structure, and optical properties of birefringent LiNaV2O6[J]. JOURNAL OF MATERIALS RESEARCH,2016,31(4):488-494.
APA	Kong, QR .,Yang, Y .,Liu, LL .,Bian, Q .,Lei, BH .,...&Pan, SL .(2016).Density functional theory calculations, growth, structure, and optical properties of birefringent LiNaV2O6.JOURNAL OF MATERIALS RESEARCH,31(4),488-494.
MLA	Kong, QR ,et al."Density functional theory calculations, growth, structure, and optical properties of birefringent LiNaV2O6".JOURNAL OF MATERIALS RESEARCH 31.4(2016):488-494.