Electronic properties and topological phases of ThXY (X=Pb, Au, Pt and Y= Sb, Bi, Sn) compounds

doi:10.1088/1674-1056/25/3/037101

Abstract The electronic properties and topological phases of ThXY (X=Pb, Au, Pt, Pd and Y= Sb, Bi, Sn) compounds in the presence of spin-orbit coupling, using density functional theory are investigated. The ThPtSn compound is stable in the ferromagnetic phase and the other ThXY compounds are stable in nonmagnetic phases. Band structures of these compounds in topological phases (insulator or metal) and normal phases within generalized gradient approximation (GGA) and Engel-Vosko generalized gradient approximation (GGA_EV) are compared. The ThPtSn, ThPtBi, ThPtSb, ThPdBi, and ThAuBi compounds have topological phases and the other ThXY compounds have normal phases. Band inversion strengths and topological phases of these compounds at different pressure are studied. It is seen that the band inversion strengths of these compounds are sensitive to pressure and for each compound a second-order polynomial fitted on the band inversion strengths-pressure curves.

Keywords: topological phase density functional theory energy band gap band inversion strength

Received: 31 August 2015
Revised: 09 November 2015
Accepted manuscript online:

PACS:	71.20.-b	(Electron density of states and band structure of crystalline solids)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)

Corresponding Authors: Aminollah Vaez
E-mail: vaez@sci.ui.ac.ir

Cite this article:

Zahra Nourbakhsh, Aminollah Vaez Electronic properties and topological phases of ThXY (X=Pb, Au, Pt and Y= Sb, Bi, Sn) compounds 2016 Chin. Phys. B 25 037101

[1]	Dwight A E 1974 J. Less Com. Metals 34 279
[2]	Grykalowska A and Nowak B 2007 Intermetallics 15 1479
[3]	Grykalowska A and Nowak B 2008 J. Alloys Compd. 453 7
[4]	Szajek A, Morkowski J A, Bajorek A, Chelkowska G and Troc R 2004 J. Magn. Magn. Mater. 281 281
[5]	Grykalowska A, Wochowski K and Nowak B 2005 Intermetallics 13 756
[6]	Grykalowska A and Nowak B 2005 Solid State Nucl. Magn. Resonance 27 223
[7]	Palstra T T M, Nieuwenhuys G J, Vlastuin R F M, van den Breg J, Mydosh J A and Bushow K H J 1987 J. Magn. Magn. Mater. 67 331
[8]	Garate I and Franz M 2010 Phys. Rev. Lett. 104 146802
[9]	Stern A and Lindner N H 2013 Science 339 1179
[10]	Nayak C, Simon S H, Stern A, et al. 2008 Rev. Mod. Phys. 80 1083
[11]	Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[12]	Engel E and Vosko S H 1994 Phys. Rev. B 50 10498
[13]	Blaha P, Schwarz K, Madsen G K H, Kvasnicka D, Luitz J and Schwarz K 2001 WIEN2K, An Augmented Plane Waves+Local Orbitals Program for Calculating Crystal Properties (Karlheinz Schwarz, Techn. Universitat Wien, Austria) ISBN: 3-9501031-1-2
[14]	Kunes J, Novak P, Divis M and Oppeneer P M 2001 Phys. Rev. B 63 205111
[15]	Murnaghan F D 1944 Proc. Natl. Acad. Sci. USA 30 244
[16]	Al-Douri Y, Abid H, Zaoui A and Aourag H 2001 Physica B 301 295
[17]	Al-Douri Y, Abid H, Zaoui A and Aourag H 2002 Physica B 322 179
[18]	Al-Douri Y, Abid H, Zaoui A and Aourag H 2001 Physica B 305 186
[19]	Nourbakhsh Z 2010 J. Alloys Compd. 505 698
[20]	Dufek P, Blaha P and Schwarz K 1994 Phys. Rev. B 50 7279
[21]	Nourbakhsh Z 2010 Physica B 405 4173

[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]	Characterization of topological phase of superlattices in superconducting circuits Jianfei Chen(陈健菲), Chaohua Wu(吴超华), Jingtao Fan(樊景涛), and Gang Chen(陈刚). Chin. Phys. B, 2022, 31(8): 088501.
[10]	Hard-core Hall tube in superconducting circuits Xin Guan(关欣), Gang Chen(陈刚), Jing Pan(潘婧), and Zhi-Guo Gui(桂志国). Chin. Phys. B, 2022, 31(8): 080302.
[11]	Topological phase transition in cavity optomechanical system with periodical modulation Zhi-Xu Zhang(张志旭), Lu Qi(祁鲁), Wen-Xue Cui(崔文学), Shou Zhang(张寿), and Hong-Fu Wang(王洪福). Chin. Phys. B, 2022, 31(7): 070301.
[12]	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.
[13]	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.
[14]	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.
[15]	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.

No Suggested Reading articles found!

Viewed

Full text

Abstract

Cited

Metrics
Related Articles

Electronic properties and topological phases of ThXY (X=Pb, Au, Pt and Y= Sb, Bi, Sn) compounds

Cite this article:

Online attention