Electronic structure of the antiferromagnetic topological insulator candidate GdBiPt
We studied the electronic structures of antiferromagnetic (AFM) GdBiPt with propagating vectors Q1⃗ =(0,0,π) (A-type) and Q2⃗ =(π,π,π) (G-type) by performing first-principles calculation based on density-functional theory with modified Becke and Johnson local-density approximation potentials plus Hu...
Saved in:
Main Authors: | , , , |
---|---|
Other Authors: | |
Format: | Article |
Language: | English |
Published: |
2015
|
Online Access: | https://hdl.handle.net/10356/81099 http://hdl.handle.net/10220/39127 |
Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Institution: | Nanyang Technological University |
Language: | English |
id |
sg-ntu-dr.10356-81099 |
---|---|
record_format |
dspace |
spelling |
sg-ntu-dr.10356-810992020-09-26T21:55:10Z Electronic structure of the antiferromagnetic topological insulator candidate GdBiPt Zhang, Jiuxing Li, Zhi Su, Haibin Yang, Xinyu School of Materials Science & Engineering Institute of Advanced Studies We studied the electronic structures of antiferromagnetic (AFM) GdBiPt with propagating vectors Q1⃗ =(0,0,π) (A-type) and Q2⃗ =(π,π,π) (G-type) by performing first-principles calculation based on density-functional theory with modified Becke and Johnson local-density approximation potentials plus Hubbard U (MBJLDA+U). With the total energy calculation, the G-type AFM spin-ordered state is relatively more stable than the A-type AFM spin-ordered state, although the difference in total energy is minute. Our band-structure calculation predicts that the A-type AFM state is topologically nontrivial due to a single s-character band inversion at the Γ point, which is similar to the band inversions in half-Heusler topological insulator candidates and bulk HgTe semiconductors, while the G-type AFM state is topologically trivial due to the absence of s/p band inversion. With a realistic tight-binding model calculation with 20 bands coupled to an AFM Zeeman field, GdBiPt with A-type AFM spin order presents a metallic surface state on the terminations with AFM aligned Gd ions, and this surface state is independent of the strength of the AFM Zeeman field, i.e., this surface state will be preserved in a nonmagnetic case. Upon terminating the ferromagnetic spin-aligned Gd ions, the surface state is dependent on the strength of the Zeeman field, and the metallic surface can recover when the Zeeman field approaches zero. Published version 2015-12-17T04:27:39Z 2019-12-06T14:21:23Z 2015-12-17T04:27:39Z 2019-12-06T14:21:23Z 2015 Journal Article Li, Z., Su, H., Yang, X., & Zhang, J. (2015). Electronic structure of the antiferromagnetic topological insulator candidate GdBiPt. Physical Review B, 91(23), 235128-. 1098-0121 https://hdl.handle.net/10356/81099 http://hdl.handle.net/10220/39127 10.1103/PhysRevB.91.235128 en Physical Review B © 2015 American Physical Society. This paper was published in Physical Review B and is made available as an electronic reprint (preprint) with permission of American Physical Society. The published version is available at: [http://dx.doi.org/10.1103/PhysRevB.91.235128]. One print or electronic copy may be made for personal use only. Systematic or multiple reproduction, distribution to multiple locations via electronic or other means, duplication of any material in this paper for a fee or for commercial purposes, or modification of the content of the paper is prohibited and is subject to penalties under law. 6 p. application/pdf |
institution |
Nanyang Technological University |
building |
NTU Library |
country |
Singapore |
collection |
DR-NTU |
language |
English |
description |
We studied the electronic structures of antiferromagnetic (AFM) GdBiPt with propagating vectors Q1⃗ =(0,0,π) (A-type) and Q2⃗ =(π,π,π) (G-type) by performing first-principles calculation based on density-functional theory with modified Becke and Johnson local-density approximation potentials plus Hubbard U (MBJLDA+U). With the total energy calculation, the G-type AFM spin-ordered state is relatively more stable than the A-type AFM spin-ordered state, although the difference in total energy is minute. Our band-structure calculation predicts that the A-type AFM state is topologically nontrivial due to a single s-character band inversion at the Γ point, which is similar to the band inversions in half-Heusler topological insulator candidates and bulk HgTe semiconductors, while the G-type AFM state is topologically trivial due to the absence of s/p band inversion. With a realistic tight-binding model calculation with 20 bands coupled to an AFM Zeeman field, GdBiPt with A-type AFM spin order presents a metallic surface state on the terminations with AFM aligned Gd ions, and this surface state is independent of the strength of the AFM Zeeman field, i.e., this surface state will be preserved in a nonmagnetic case. Upon terminating the ferromagnetic spin-aligned Gd ions, the surface state is dependent on the strength of the Zeeman field, and the metallic surface can recover when the Zeeman field approaches zero. |
author2 |
School of Materials Science & Engineering |
author_facet |
School of Materials Science & Engineering Zhang, Jiuxing Li, Zhi Su, Haibin Yang, Xinyu |
format |
Article |
author |
Zhang, Jiuxing Li, Zhi Su, Haibin Yang, Xinyu |
spellingShingle |
Zhang, Jiuxing Li, Zhi Su, Haibin Yang, Xinyu Electronic structure of the antiferromagnetic topological insulator candidate GdBiPt |
author_sort |
Zhang, Jiuxing |
title |
Electronic structure of the antiferromagnetic topological insulator candidate GdBiPt |
title_short |
Electronic structure of the antiferromagnetic topological insulator candidate GdBiPt |
title_full |
Electronic structure of the antiferromagnetic topological insulator candidate GdBiPt |
title_fullStr |
Electronic structure of the antiferromagnetic topological insulator candidate GdBiPt |
title_full_unstemmed |
Electronic structure of the antiferromagnetic topological insulator candidate GdBiPt |
title_sort |
electronic structure of the antiferromagnetic topological insulator candidate gdbipt |
publishDate |
2015 |
url |
https://hdl.handle.net/10356/81099 http://hdl.handle.net/10220/39127 |
_version_ |
1681056968868888576 |