Tailoring the local lattice distortion of Nd3+ by codoping of Y3+ through first principles calculation for tuning the spectroscopic properties

doi:10.1364/OME.9.004256

	Tailoring the local lattice distortion of Nd3+ by codoping of Y3+ through first principles calculation for tuning the spectroscopic properties
	Ma, Fengkai; Jiang, Dapeng; Zhang, Zhen; Tian, Xueqi; Wu, Qinghui; Wang, Jingya; Qian, Xiaobo; Liu, Yan; Su, Liangbi
刊名	OPTICAL MATERIALS EXPRESS
	2019-11-01
卷号	9 期号:11 页码:4256
ISSN号	2159-3930
DOI	10.1364/OME.9.004256
文献子类	Article
英文摘要	Trivalent rare earth ions have rich and unique energy levels arising from 4f inner shell configurations, which can be widely used in lasers, display, and bioimaging, etc. As the f-f transition of the rare earth ions is parity-forbidden, it is necessary to dope the active ions in the host with an appropriate coordination structure to relax the forbidden. In this work, a first principles calculation based on the density functional theory was applied to investigate the local structure symmetries of Nd(3+ )ions in Nd3+,Y3+:SrF2 crystal. The computational results show that the clusters of [mNd(3+)-nY(3+)] (m + n = 2, 3, 4, 5 and 6) would be formed when Y3+ is codoped in Nd3+:SrF2 crystal. The formation energy of the [mNd(3+)-nY(3+)] cluster decreases when the value of m + n increases, or the value of n increases with m + n fixed, then the lattice structure becomes more stable. Furthermore, the first coordination shell of Nd3+ was cubic when the n <= 1, and it would transform to be the lower symmetric square antiprism structure with n >= 2. The forbidden of the electric dipole transition was thus relaxed due to breaking of the symmetry. The experimental results show the absorption cross section of Nd3+ was increased from 0.45 x10(-20) cm(2) to 5.2x10(-20) cm(2), and the emission intensity was also enhanced by about 20 times through codoping Y3+ ions, which agreed well with the calculated results. It suggests that the tailoring of the local lattice distortion of the active ions may open interesting possibilities in the design of rare earth doped materials. (C) 2019 Optical Society of America under the terms of the OSA Open Access Publishing Agreement
WOS研究方向	Materials Science ; Optics
语种	英语
出版者	OPTICAL SOC AMER
内容类型	期刊论文
源URL	[http://ir.sic.ac.cn/handle/331005/26733]
专题	中国科学院上海硅酸盐研究所
推荐引用方式 GB/T 7714	Ma, Fengkai,Jiang, Dapeng,Zhang, Zhen,et al. Tailoring the local lattice distortion of Nd3+ by codoping of Y3+ through first principles calculation for tuning the spectroscopic properties[J]. OPTICAL MATERIALS EXPRESS,2019,9(11):4256.
APA	Ma, Fengkai.,Jiang, Dapeng.,Zhang, Zhen.,Tian, Xueqi.,Wu, Qinghui.,...&Su, Liangbi.(2019).Tailoring the local lattice distortion of Nd3+ by codoping of Y3+ through first principles calculation for tuning the spectroscopic properties.OPTICAL MATERIALS EXPRESS,9(11),4256.
MLA	Ma, Fengkai,et al."Tailoring the local lattice distortion of Nd3+ by codoping of Y3+ through first principles calculation for tuning the spectroscopic properties".OPTICAL MATERIALS EXPRESS 9.11(2019):4256.