First-principles calculation of structural and electronic properties of pyrochlore Lu2Sn2O7

doi:10.1088/1674-1056/21/2/027103

Abstract A Density functional theory method within generalized gradient approximation has been performed to obtain the static lattice parameters, oxygen positional parameter, bond length and bond angle and electronic properties of ideal Lu₂Sn₂O₇ pyrochlore. The results are in excellent agreement with available experimental measurements. Density of states (DOS) of this compound was presented and analysed. We also notice the presence of the hybridization between oxygen and Lu metal. The band structure calculations show that the compound has direct band gap of 2.67 eV at the Γ point in the Brillouin zone and this indicates that the material has a semi-conducting feature.

Keywords: stannate pyrochlores density functional theory pseudopotential approach structure properties

Received: 21 August 2011
Revised: 20 September 2011
Accepted manuscript online:

PACS:	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	72.80.Ga	(Transition-metal compounds)
	71.20.Nr	(Semiconductor compounds)

Fund: Project supported by the Scienti c Research Foundation of the Education Bureau of Sichuan Province of China (Grant No. 2010ZC119).

Corresponding Authors: Chen Zhong-Jun,zjchen@uestc.edu.cn
E-mail: zjchen@uestc.edu.cn

Cite this article:

Chen Zhong-Jun(陈中钧) and Chen Tai-Hong(陈太红) First-principles calculation of structural and electronic properties of pyrochlore Lu₂Sn₂O₇ 2012 Chin. Phys. B 21 027103

[1]	Wuensch B J, Eberman K W and Heremans C 2000 Solid State Ionics 129 111
[2]	Yamaura J, Muraoka Y and Sakai F 2002 J. Phys. Chem. Solids 63 1027
[3]	Park J K, Kim C H and Choi K J 2001 J. Mater. Res. 16 2568
[4]	Gingras M J P, Hertog B C D and Faucher M 2000 Phys. Rev. B 62 6496
[5]	Lian J, Helean K B, Kennedy B J, Wang L M, Navrotsky A and Ewing R C 2006 J. Phys. Chem. B 110 2343
[6]	Ewing R C, Weber W J and Lian J 2004 J. Appl. Phys. 95 5949
[7]	Sickafus K E, Minervini L, Grimes R W, Valdez J A, Ishimaru M, Li F, McClellan K J and Hartmann T 2000 Science 289 748
[8]	Weber W J and Ewing R C 2000 Science 289 2051
[9]	Weber W C and Ewing R C 2002 Mater. Res. Soc. Symp. Proc. 713 443
[10]	Helean K B, Navrotsky A, Vance E R, Carter M L, Ebbinghaus B, Krikorian O, Lian J, Wang L M and Catalano J G 2002 J. Nucl. Mater. 303 226
[11]	Digeos A A, Valdez J A, Sickafus K E, Atio S, Grimes R W and Boccaccini A R 2003 J. Mater. Sci. 38 1597
[12]	Raison P E and Haire R G 2001 Prog. Nucl. Energ. 38 251
[13]	Shoup S S, Bamberger C E and Haire R G 1996 J. Am. Ceram. Soc. 79 1489
[14]	Begg B D, Hess N J, McCready D E, Thevuthasan S and Weber W J 2001 J. Nucl. Mater. 289 188
[15]	Chakoumakos B C and Ewing R C 1985 “Crystal Chemical Constraints on the Formation of Actinide Pyrochlores”, in Scientific Basis for Nuclear Waste Management VIII Jantzen C M, Stone J A and Ewing R C (ed.) 44 641
[16]	Kennedy B J, Hunter B A and Howard C J 1997 J. Solid State Chem. 130 58
[17]	Chen Z J, Xiao H Y, Zu X T and Gao F 2008 J. Appl. Phys. 104 093702
[18]	Chen Z J and Tian D B 2010 Chin. Phys. B 19 127101
[19]	Chen Z J and Tian D B 2010 Chin. Phys. B 19 117103
[20]	Zhang J H, Ding J W and Lu Z H 2009 Acta Phys. Sin. 58 1901 (in Chinese)
[21]	Blochl P E 1994 Phys. Rev. B 50 17953
[22]	Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
[23]	Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J and Fiolhais C 1992 Phys. Rev. B 46 6671
[24]	Kresse G, Hafner J and Needs R J 1992 J. Phys.: Condens. Matter 4 7451
[25]	Lian J, Chen J, Wang L M, Ewing R C, Farmer J M, Boatner L A and Helean K B 2003 Phys. Rev. B 68 134107

[1]	Predicting novel atomic structure of the lowest-energy Fe_nP_13-n(n=0-13) clusters: A new parameter for characterizing chemical stability Yuanqi Jiang(蒋元祺), Ping Peng(彭平). Chin. Phys. B, 2023, 32(4): 047102.
[2]	Ferroelectricity induced by the absorption of water molecules on double helix SnIP Dan Liu(刘聃), Ran Wei(魏冉), Lin Han(韩琳), Chen Zhu(朱琛), and Shuai Dong(董帅). Chin. Phys. B, 2023, 32(3): 037701.
[3]	A theoretical study of fragmentation dynamics of water dimer by proton impact Zhi-Ping Wang(王志萍), Xue-Fen Xu(许雪芬), Feng-Shou Zhang(张丰收), and Xu Wang(王旭). Chin. Phys. B, 2023, 32(3): 033401.
[4]	Plasmonic hybridization properties in polyenes octatetraene molecules based on theoretical computation Nan Gao(高楠), Guodong Zhu(朱国栋), Yingzhou Huang(黄映洲), and Yurui Fang(方蔚瑞). Chin. Phys. B, 2023, 32(3): 037102.
[5]	Effects of π-conjugation-substitution on ESIPT process for oxazoline-substituted hydroxyfluorenes Di Wang(汪迪), Qiao Zhou(周悄), Qiang Wei(魏强), and Peng Song(宋朋). Chin. Phys. B, 2023, 32(2): 028201.
[6]	High-order harmonic generation of the cyclo[18]carbon molecule irradiated by circularly polarized laser pulse Shu-Shan Zhou(周书山), Yu-Jun Yang(杨玉军), Yang Yang(杨扬), Ming-Yue Suo(索明月), Dong-Yuan Li(李东垣), Yue Qiao(乔月), Hai-Ying Yuan(袁海颖), Wen-Di Lan(蓝文迪), and Mu-Hong Hu(胡木宏). Chin. Phys. B, 2023, 32(1): 013201.
[7]	First-principles study of a new BP₂ two-dimensional material Zhizheng Gu(顾志政), Shuang Yu(于爽), Zhirong Xu(徐知荣), Qi Wang(王琪), Tianxiang Duan(段天祥), Xinxin Wang(王鑫鑫), Shijie Liu(刘世杰), Hui Wang(王辉), and Hui Du(杜慧). Chin. Phys. B, 2022, 31(8): 086107.
[8]	Adaptive semi-empirical model for non-contact atomic force microscopy Xi Chen(陈曦), Jun-Kai Tong(童君开), and Zhi-Xin Hu(胡智鑫). Chin. Phys. B, 2022, 31(8): 088202.
[9]	Collision site effect on the radiation dynamics of cytosine induced by proton Xu Wang(王旭), Zhi-Ping Wang(王志萍), Feng-Shou Zhang(张丰收), and Chao-Yi Qian (钱超义). Chin. Phys. B, 2022, 31(6): 063401.
[10]	First principles investigation on Li or Sn codoped hexagonal tungsten bronzes as the near-infrared shielding material Bo-Shen Zhou(周博深), Hao-Ran Gao(高浩然), Yu-Chen Liu(刘雨辰), Zi-Mu Li(李子木),Yang-Yang Huang(黄阳阳), Fu-Chun Liu(刘福春), and Xiao-Chun Wang(王晓春). Chin. Phys. B, 2022, 31(5): 057804.
[11]	Laser-induced fluorescence experimental spectroscopy and theoretical calculations of uranium monoxide Xi-Lin Bai(白西林), Xue-Dong Zhang(张雪东), Fu-Qiang Zhang(张富强), and Timothy C Steimle. Chin. Phys. B, 2022, 31(5): 053301.
[12]	Insights into the adsorption of water and oxygen on the cubic CsPbBr₃ surfaces: A first-principles study Xin Zhang(张鑫), Ruge Quhe(屈贺如歌), and Ming Lei(雷鸣). Chin. Phys. B, 2022, 31(4): 046401.
[13]	Tunable electronic properties of GaS-SnS₂ heterostructure by strain and electric field Da-Hua Ren(任达华), Qiang Li(李强), Kai Qian(钱楷), and Xing-Yi Tan(谭兴毅). Chin. Phys. B, 2022, 31(4): 047102.
[14]	Influence of intramolecular hydrogen bond formation sites on fluorescence mechanism Hong-Bin Zhan(战鸿彬), Heng-Wei Zhang(张恒炜), Jun-Jie Jiang(江俊杰), Yi Wang(王一), Xu Fei(费旭), and Jing Tian(田晶). Chin. Phys. B, 2022, 31(3): 038201.
[15]	Advances and challenges in DFT-based energy materials design Jun Kang(康俊), Xie Zhang(张燮), and Su-Huai Wei(魏苏淮). Chin. Phys. B, 2022, 31(10): 107105.

No Suggested Reading articles found!

Viewed

Full text

Abstract

Cited

Metrics
Related Articles

First-principles calculation of structural and electronic properties of pyrochlore Lu2Sn2O7

Cite this article:

Online attention

First-principles calculation of structural and electronic properties of pyrochlore Lu₂Sn₂O₇