Structural analysis and crystal-field calculations of Nd3+ in GdxLu1-xTaO4 (x=0.85) polycrytalline

doi:10.1088/1674-1056/21/10/106103

中国物理B ›› 2012, Vol. 21 ›› Issue (10): 106103-106103.doi: 10.1088/1674-1056/21/10/106103

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

Structural analysis and crystal-field calculations of Nd³⁺ in Gd_xLu_1-xTaO₄ (x=0.85) polycrytalline

高进云^{a b}, 张庆礼^a, 杨华军, 周鹏宇^{a b}, 孙敦陆^{a b}, 殷绍唐^a, 何晔^a

a Anhui Provincial Key Laboratory of Photonic Devices and Materials, Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Hefei 230031, China;
b Graduate School of the Chinese Academy of Sciences, Beijing 100049, China;
c China Electronics Technology Group Corporation, No. 26 Research Institute, Chongqing 400060, China

收稿日期:2012-02-17 修回日期:2012-05-04 出版日期:2012-09-01 发布日期:2012-09-01
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 90922003, 51172236, and 50872135) and the Knowledge Innovation Program of the Chinese Academy of Sciences (Grant No. YYYJ-1002).

Structural analysis and crystal-field calculations of Nd³⁺ in Gd_xLu_1-xTaO₄ (x=0.85) polycrytalline

Gao Jin-Yun (高进云)^{a b}, Zhang Qing-Li (张庆礼)^a, Yang Hua-Jun (杨华军), Zhou Peng-Yu (周鹏宇)^{a b}, Sun Dun-Lu (孙敦陆)^{a b}, Yin Shao-Tang (殷绍唐)^a, He Ye (何晔)^a

a Anhui Provincial Key Laboratory of Photonic Devices and Materials, Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Hefei 230031, China;
b Graduate School of the Chinese Academy of Sciences, Beijing 100049, China;
c China Electronics Technology Group Corporation, No. 26 Research Institute, Chongqing 400060, China

Received:2012-02-17 Revised:2012-05-04 Online:2012-09-01 Published:2012-09-01
Contact: Zhang Qing-Li E-mail:zql@aiofm.ac.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 90922003, 51172236, and 50872135) and the Knowledge Innovation Program of the Chinese Academy of Sciences (Grant No. YYYJ-1002).

摘要/Abstract

摘要： The crystal structural parameters of Nd³⁺-doped rare earth orthotantalate Gd_xLu_1-xTaO₄ (x=0.85) are determined by applying the Rietveld refinement to its X-ray diffraction, and its emission and excitation spectra at 77 K are analysed. The relativistic model of ab-initio self-consistent DV-Xα method, which is applied to the cluster NdO₈ in Gd_xLu_1-xTaO₄, and the effective Hamiltonian model are used to investigate its spin-orbit and crystal-field parameters. The free-ions and crystal-field parameters are fitted to the experimental energy levels at 77 K with a root-mean-square deviation of 14.92 cm^-1. According to the crystal-field calculations, 96 levels of Nd³⁺ are assigned. Finally, the fitting results of free-ions and crystal-field parameters are compared with those already reported for Nd³⁺:YAlO₃. The results indicate that the free-ion parameters are similar to those of the Nd³⁺ in Gd_xLu_1-xTaO₄ and YAlO₃ hosts, and the crystal-field interaction of Nd³⁺ in Gd_xLu_1-xTaO₄ is stronger than that in YAlO₃.

关键词: rare earth orthotantalate, crystal structure, optical properties, DV-Xα method, crystal-field calculations

Abstract: The crystal structural parameters of Nd³⁺-doped rare earth orthotantalate Gd_xLu_1-xTaO₄ (x=0.85) are determined by applying the Rietveld refinement to its X-ray diffraction, and its emission and excitation spectra at 77 K are analysed. The relativistic model of ab-initio self-consistent DV-Xα method, which is applied to the cluster NdO₈ in Gd_xLu_1-xTaO₄, and the effective Hamiltonian model are used to investigate its spin-orbit and crystal-field parameters. The free-ions and crystal-field parameters are fitted to the experimental energy levels at 77 K with a root-mean-square deviation of 14.92 cm^-1. According to the crystal-field calculations, 96 levels of Nd³⁺ are assigned. Finally, the fitting results of free-ions and crystal-field parameters are compared with those already reported for Nd³⁺:YAlO₃. The results indicate that the free-ion parameters are similar to those of the Nd³⁺ in Gd_xLu_1-xTaO₄ and YAlO₃ hosts, and the crystal-field interaction of Nd³⁺ in Gd_xLu_1-xTaO₄ is stronger than that in YAlO₃.

Key words: rare earth orthotantalate, crystal structure, optical properties, DV-Xα method, crystal-field calculations

中图分类号: (Structure of specific crystalline solids)

61.66.-f

31.15.A- (Ab initio calculations) 71.70.Ch (Crystal and ligand fields) 75.10.Dg (Crystal-field theory and spin Hamiltonians)

高进云, 张庆礼, 杨华军, 周鹏宇, 孙敦陆, 殷绍唐, 何晔. Structural analysis and crystal-field calculations of Nd³⁺ in Gd_xLu_1-xTaO₄ (x=0.85) polycrytalline[J]. 中国物理B, 2012, 21(10): 106103-106103.

Gao Jin-Yun (高进云), Zhang Qing-Li (张庆礼), Yang Hua-Jun (杨华军), Zhou Peng-Yu (周鹏宇), Sun Dun-Lu (孙敦陆), Yin Shao-Tang (殷绍唐), He Ye (何晔). Structural analysis and crystal-field calculations of Nd³⁺ in Gd_xLu_1-xTaO₄ (x=0.85) polycrytalline[J]. Chin. Phys. B, 2012, 21(10): 106103-106103.

参考文献 38

[1]	Pontes F M, Maurera M A, Souza A G, Longo E, Leite E R, Magnani R, Machado M A C, Pizani P S and Varela J A 2003 J. Eur. Ceram. Soc. 23 3001
[2]	Gironnet J, Mikhailik V B, Kraus H, de Marcillac P and Coron N 2008 Nucl. Instrum. Method A 594 358
[3]	Lempicki A, Glodo J and Coron N 1998 Nucl. Instrum. Method A 416 333
[4]	Forbes T Z, Nyman M, Rodriguez M A and Navrotsky A 2010 J. Solid State Chem. 183 2516
[5]	Liu W P, Zhang Q L, Ding L H, Sun D L, Luo J Q and Yin S T 2009 J. Alloys Compd. 474 226
[6]	Cava R J, Murphy D W and Zahurak S M 1983 J. Electrochem. Soc. 130 2345
[7]	Silva R A, Tirao G, Cusatis C and Andreeta J P 2005 J. Cryst. Growth 274 512
[8]	Blasse G and Brill A 1970 J. Lumin. 3 109
[9]	Tsunekawa S, Yamauchi H, Sasaki K, Yamaguchi Y and Fukuda T 1996 J. Alloys Compd. 245 89
[10]	Li B, Gu Z N, Lin J H and Su M Z 2000 J. Mater. Sci. 35 1139
[11]	Rukmini E, Jayasankar C K and Reid M F 1994 J. Phys.: Condens. Matter 6 5919
[12]	Burdick G W, Jayasankar C K, Richardson F S and Reid M F 1994 Phys. Rev. B 50 16309
[13]	Rudowicz C, Chua M and Reid M F 2000 Physica B 291 327
[14]	Zhang Q L, Ning K J, Xiao J, Ding L H, Zhou W L, Liu W P, Yin S T and Jiang H H 2010 Chin. Phys. B 19 087501
[15]	Song T, Sun X W, Liu Z J, Li J F and Tian J H 2012 Chin. Phys. B 21 037103
[16]	Slater J C 1951 Phys. Rev. 81 385
[17]	Sun Y, Liu L, Dong J P, Zhang B and Huang X J 2011 Chin. Phys. B 20 126101
[18]	Li T X, Wang L, Wang F, Chen J, Jiang Z Y and Li L S 2011 Chin. Phys. B 20 033101
[19]	Li J, Liu X Y, Zhu Z H and Sheng Y 2012 Chin. Phys. B 21 033101
[20]	Reid M F, Duan C K and Zhou H W 2009 J. Alloys Compd. 488 591
[21]	Ellis D E and Painter G S 1970 Phys. Rev. B 2 2887
[22]	Rosen A and Ellis D E 1975 J. Chem. Phys. 62 3039
[23]	Pieterson L, Reid M F, Wegh R T, Soverna S and Meijerink A 2002 Phys. Rev. B 65 045113
[24]	Ning L X, Zhang L Y, Hu L S, Yang F, Duan C K and Zhang Y F 2011 J. Phys.: Condens. Matter 23 205502
[25]	Hu L S, Reid M F, Duan C K, Xia S D and Yin M 2011 J. Phys.: Condens. Matter 23 045501
[26]	Christiane G W and Koen B, in: Gschneidner K A and Eyring L (edt.), 1996 Handbook on the Physics and Chemistry of Rare Earths (Amsterdam, New York, Oxford: North-Holland Publishing Company) 23 pp. 143-152
[27]	Karbowiak M, Edelstein N M, Drozdzynski J and Kossowski K 2002 Chem. Phys. 277 362
[28]	Xia S D 1994 Group Theory and Spectroscopy (Beijing: Science Press) pp. 262-283 (in Chinese)
[29]	Loro H, Vasquez D, E Camarillo G, Castillo H Del, Munoz G, C Flores J, J Hernandez A and Murrieta S H 2007 Phys. Rev. B 75 125405-8
[30]	Newman D J and Betty N 2000 Crystal Field Handbook (Cambridge: Cambridge University Press) pp. 43-46
[31]	Christiane G W and Koen B, in: Gschneidner K A and Eyring L (edt.), 1996 Handbook on the Physics and Chemistry of Rare Earths (Amsterdam, New York, Oxford: North-Holland Publishing Company) 23 p. 164
[32]	Auzel F and Malta O L 1983 J. Phys. 44 201
[33]	Rietveld H M 1969 J. Appl. Crystallogr. 2 65
[34]	Antic-Fidancev E, Holsa J and Lastusaari M 2003 J. Phys.: Condens. Matter 15 863
[35]	Molina P, Loro H, Álvarez-García S, Bausá L E, Rodriguez E Martín, Guillot-Noël O, Goldner Ph, Bettinelli M, Ghigna P and Solé J García 2009 Phys. Rev. B 80 054111-8
[36]	da Gama A A S and de Gilberto F Sa 1981 J. Chem. Phys. 75 2583
[37]	Duan C K, Tanner P A, Makhov V N and Kirm M 2007 Phys. Rev. B 75 195130
[38]	Newman D J and Betty N 2000 Crystal Field Handbook (Cambridge: Cambridge University Press) pp. 24-26

Structural analysis and crystal-field calculations of Nd³⁺ in Gd_xLu_1-xTaO₄ (x=0.85) polycrytalline

Structural analysis and crystal-field calculations of Nd³⁺ in Gd_xLu_1-xTaO₄ (x=0.85) polycrytalline

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献 38

相关文章 15

Metrics

本文评价

推荐阅读 0

[1]	Jian-Ke Yao(姚建可) and Wen-Sen Zhong(钟文森). Optical and electrical properties of BaSnO₃ and In₂O₃ mixed transparent conductive films deposited by filtered cathodic vacuum arc technique at room temperature[J]. 中国物理B, 2023, 32(1): 18101-018101.
[2]	Xiaolei Liu(刘晓磊), Zhenhai Yu(于振海), Jianfu Li(李建福), Zhenzhen Xu(徐真真), Chunyin Zhou(周春银), Zhaohui Dong(董朝辉), Lili Zhang(张丽丽), Xia Wang(王霞), Na Yu(余娜), Zhiqiang Zou(邹志强),Xiaoli Wang(王晓丽), and Yanfeng Guo(郭艳峰). A new transition metal diphosphide α-MoP₂ synthesized by a high-temperature and high-pressure technique[J]. 中国物理B, 2023, 32(1): 18102-018102.
[3]	Ruizhi Qiu(邱睿智), Liuhua Xie(谢刘桦), and Li Huang(黄理). Site selective 5f electronic correlations in β-uranium[J]. 中国物理B, 2023, 32(1): 17101-017101.
[4]	Wen-Ji Shen(沈文吉), Tian-Xiao Liang(梁天笑), Zhao Liu(刘召), Xin Wang(王鑫), De-Fang Duan(段德芳), Hong-Yu Yu(于洪雨), and Tian Cui(崔田). Structural evolution and molecular dissociation of H₂S under high pressures[J]. 中国物理B, 2022, 31(7): 76102-076102.
[5]	Chunyan Wang(王春艳), Qilong Gao(高其龙), Andrea Sanson, and Yu Jia(贾瑜). Isotropic negative thermal expansion and its mechanism in tetracyanidoborate salt CuB(CN)₄[J]. 中国物理B, 2022, 31(6): 66501-066501.
[6]	Da-Hua Ren(任达华), Qiang Li(李强), Kai Qian(钱楷), and Xing-Yi Tan(谭兴毅). Tunable electronic properties of GaS-SnS₂ heterostructure by strain and electric field[J]. 中国物理B, 2022, 31(4): 47102-047102.
[7]	Qian Zhao(赵前), Ying-Hao Zhu(朱英浩), Si Wu(吴思), Jun-Chao Xia(夏俊超), Peng-Fei Zhou(周鹏飞), Kai-Tong Sun(孙楷橦), and Hai-Feng Li(李海峰). Temperature-dependent structure and magnetization of YCrO₃ compound[J]. 中国物理B, 2022, 31(4): 46101-046101.
[8]	Humberto Noverola-Gamas, Luis Manuel Gaggero-Sager, and Outmane Oubram. Nonlinear optical properties in n-type quadruple δ-doped GaAs quantum wells[J]. 中国物理B, 2022, 31(4): 44203-044203.
[9]	Hafiz T. Ali, M. Ramzan, M Imran Arshad, Nicola A. Morley, M. Hassan Abbas, Mohammad Yusuf, Atta Ur Rehman, Khalid Mahmood, Adnan Ali, Nasir Amin, and M. Ajaz-un-Nabi. Tailoring the optical and magnetic properties of La-BaM hexaferrites by Ni substitution[J]. 中国物理B, 2022, 31(2): 27502-027502.
[10]	Peng Liu(刘鹏), Meiling Xu(徐美玲), Jian Lv(吕健), Pengyue Gao(高朋越), Chengxi Huang(黄呈熙), Yinwei Li(李印威), Jianyun Wang(王建云), Yanchao Wang(王彦超), and Mi Zhou(周密). Pressure-induced phase transition in transition metal trifluorides[J]. 中国物理B, 2022, 31(10): 106104-106104.
[11]	Xiao-Yan Liu(刘晓艳), Lei Wang(王磊), and Yi Tong(童祎). First-principles study of structural and opto-electronic characteristics of ultra-thin amorphous carbon films[J]. 中国物理B, 2022, 31(1): 16102-016102.
[12]	Xu Zhang(张旭), Ningning Liu(刘宁宁), Zongyuan Tang(唐宗元), Yingning Miao(缪应宁), Xiangshen Meng(孟祥申), Zhenghong He(何正红), Jian Li(李建), Minglei Cai(蔡明雷), Tongzhou Zhao(赵桐州), Changyong Yang(杨长勇), Hongyu Xing(邢红玉), and Wenjiang Ye(叶文江). Stability of liquid crystal systems doped with γ-Fe₂O₃ nanoparticles[J]. 中国物理B, 2021, 30(9): 96101-096101.
[13]	Qing-Fen Jiang(姜清芬), Jie Lian(连洁), Min-Ju Ying(英敏菊), Ming-Yang Wei(魏铭洋), Chen-Lin Wang(王宸琳), and Yu Zhang(张裕). Analysis of properties of krypton ion-implanted Zn-polar ZnO thin films[J]. 中国物理B, 2021, 30(9): 97801-097801.
[14]	Tai Wang(王泰), Yongquan Guo(郭永权), and Cong Wang(王聪). Structure and magnetic properties of RAlSi (R=light rare earth)[J]. 中国物理B, 2021, 30(7): 75102-075102.
[15]	Lei Yang(杨蕾), Yan-Peng Song(宋艳鹏), Jun-Jie Wang(王俊杰), Xu Chen(陈旭), Hui-Jing Du(杜会静), and Jian-Gang Guo(郭建刚). Structural modulation and physical properties of cobalt-doped layered La₂M₅As₃O₂ (M= Cu, Ni) compounds[J]. 中国物理B, 2021, 30(7): 76106-076106.