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

中国物理B ›› 2016, Vol. 25 ›› Issue (3): 37101-037101.doi: 10.1088/1674-1056/25/3/037101

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

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

Zahra Nourbakhsh, Aminollah Vaez

Physics Department, Faculty of Science, University of Isfahan, Isfahan, Iran

收稿日期:2015-08-31 修回日期:2015-11-09 出版日期:2016-03-05 发布日期:2016-03-05
通讯作者: Aminollah Vaez E-mail:vaez@sci.ui.ac.ir

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

Zahra Nourbakhsh, Aminollah Vaez

Physics Department, Faculty of Science, University of Isfahan, Isfahan, Iran

Received:2015-08-31 Revised:2015-11-09 Online:2016-03-05 Published:2016-03-05
Contact: Aminollah Vaez E-mail:vaez@sci.ui.ac.ir

摘要/Abstract

摘要： 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.

关键词: topological phase, density functional theory, energy band gap, band inversion strength

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.

Key words: topological phase, density functional theory, energy band gap, band inversion strength

中图分类号: (Electron density of states and band structure of crystalline solids)

71.20.-b

71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)

Zahra Nourbakhsh, Aminollah Vaez. Electronic properties and topological phases of ThXY (X=Pb, Au, Pt and Y= Sb, Bi, Sn) compounds[J]. 中国物理B, 2016, 25(3): 37101-037101.

Zahra Nourbakhsh, Aminollah Vaez. Electronic properties and topological phases of ThXY (X=Pb, Au, Pt and Y= Sb, Bi, Sn) compounds[J]. Chin. Phys. B, 2016, 25(3): 37101-037101.

参考文献 21

[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

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

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

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