Persistence of symmetry-protected Dirac points at the surface of the topological crystalline insulator SnTe upon impurity doping

We investigate the effect of a non-magnetic donor impurity located at the surface of the SnTe topological crystalline insulator. In particular, the changes on the surface states due to a Sb impurity atom are analyzed by means of ab initio simulations of pristine and impurity-doped SnTe. Both semi-in...

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Autores: Arroyo-Gascón, Olga, Baba, Yuriko, Cerdá, Jorge I., Abril, Oscar de, Martínez, Ruth, Domínguez-Adame, Francisco, Chico, Leonor
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2022
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/400969
Acceso en línea:http://hdl.handle.net/10261/400969
https://api.elsevier.com/content/abstract/scopus_id/85129271068
Access Level:acceso abierto
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spelling Persistence of symmetry-protected Dirac points at the surface of the topological crystalline insulator SnTe upon impurity dopingArroyo-Gascón, OlgaBaba, YurikoCerdá, Jorge I.Abril, Oscar deMartínez, RuthDomínguez-Adame, FranciscoChico, LeonorWe investigate the effect of a non-magnetic donor impurity located at the surface of the SnTe topological crystalline insulator. In particular, the changes on the surface states due to a Sb impurity atom are analyzed by means of ab initio simulations of pristine and impurity-doped SnTe. Both semi-infinite and slab geometries are considered within the first-principles approach. Furthermore, minimal and Green's function continuum models are proposed with the same goal. We find that the Dirac cones are shifted down in energy upon doping; this shift strongly depends on the position of the impurity with respect to the surface. In addition, we observe that the width of the impurity band presents an even-odd behavior by varying the position of the impurity. This behavior is related to the position of the nodes of the wave function with respect to the surface, and hence it is a manifestation of confinement effects. We compare slab and semi-infinite geometries within the ab initio approach, demonstrating that the surface states remain gapless and their spin textures are unaltered in the doped semi-infinite system. In the slab geometry, a gap opens due to hybridization of the states localized at opposite surfaces. Finally, by means of a continuum model, we extrapolate our results to arbitrary positions of the impurity, clearly showing a non-monotonic behavior of the Dirac cone.We thank Gloria Platero for generously sharing her computational resources and Sergio Bravo and Álvaro Díaz Fernández for helpful discussions.This work was supported by Ministerio de Economía y Competitividad, Spanish MCIN and AEI and the European Union under Grants PGC2018-097018-B-I00 (MCIN/AEI/FEDER, UE), PRE2018-908874 funded by MCIN/AEI/ 10.13039/501100011033 and by “ESF Investing in your future”, and PID2019106820RB-C21.Peer reviewedRoyal Society of Chemistry (UK)Agencia Estatal de Investigación (España)Ministerio de Ciencia e Innovación (España)#NODATA#0000-0003-0647-3477#NODATA#0000-0003-1509-1083#NODATA#0000-0002-5256-41960000-0002-7131-1266Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]202520252022info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Publisher's versioninfo:eu-repo/semantics/publishedVersionhttp://hdl.handle.net/10261/400969https://api.elsevier.com/content/abstract/scopus_id/85129271068reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2019-106820RB-C21info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PGC2018-097018-B-I00info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/ PRE2019-088874NanoscaleSíinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/4009692026-05-22T06:33:51Z
dc.title.none.fl_str_mv Persistence of symmetry-protected Dirac points at the surface of the topological crystalline insulator SnTe upon impurity doping
title Persistence of symmetry-protected Dirac points at the surface of the topological crystalline insulator SnTe upon impurity doping
spellingShingle Persistence of symmetry-protected Dirac points at the surface of the topological crystalline insulator SnTe upon impurity doping
Arroyo-Gascón, Olga
title_short Persistence of symmetry-protected Dirac points at the surface of the topological crystalline insulator SnTe upon impurity doping
title_full Persistence of symmetry-protected Dirac points at the surface of the topological crystalline insulator SnTe upon impurity doping
title_fullStr Persistence of symmetry-protected Dirac points at the surface of the topological crystalline insulator SnTe upon impurity doping
title_full_unstemmed Persistence of symmetry-protected Dirac points at the surface of the topological crystalline insulator SnTe upon impurity doping
title_sort Persistence of symmetry-protected Dirac points at the surface of the topological crystalline insulator SnTe upon impurity doping
dc.creator.none.fl_str_mv Arroyo-Gascón, Olga
Baba, Yuriko
Cerdá, Jorge I.
Abril, Oscar de
Martínez, Ruth
Domínguez-Adame, Francisco
Chico, Leonor
author Arroyo-Gascón, Olga
author_facet Arroyo-Gascón, Olga
Baba, Yuriko
Cerdá, Jorge I.
Abril, Oscar de
Martínez, Ruth
Domínguez-Adame, Francisco
Chico, Leonor
author_role author
author2 Baba, Yuriko
Cerdá, Jorge I.
Abril, Oscar de
Martínez, Ruth
Domínguez-Adame, Francisco
Chico, Leonor
author2_role author
author
author
author
author
author
dc.contributor.none.fl_str_mv Agencia Estatal de Investigación (España)
Ministerio de Ciencia e Innovación (España)
#NODATA#
0000-0003-0647-3477
#NODATA#
0000-0003-1509-1083
#NODATA#
0000-0002-5256-4196
0000-0002-7131-1266
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
description We investigate the effect of a non-magnetic donor impurity located at the surface of the SnTe topological crystalline insulator. In particular, the changes on the surface states due to a Sb impurity atom are analyzed by means of ab initio simulations of pristine and impurity-doped SnTe. Both semi-infinite and slab geometries are considered within the first-principles approach. Furthermore, minimal and Green's function continuum models are proposed with the same goal. We find that the Dirac cones are shifted down in energy upon doping; this shift strongly depends on the position of the impurity with respect to the surface. In addition, we observe that the width of the impurity band presents an even-odd behavior by varying the position of the impurity. This behavior is related to the position of the nodes of the wave function with respect to the surface, and hence it is a manifestation of confinement effects. We compare slab and semi-infinite geometries within the ab initio approach, demonstrating that the surface states remain gapless and their spin textures are unaltered in the doped semi-infinite system. In the slab geometry, a gap opens due to hybridization of the states localized at opposite surfaces. Finally, by means of a continuum model, we extrapolate our results to arbitrary positions of the impurity, clearly showing a non-monotonic behavior of the Dirac cone.
publishDate 2022
dc.date.none.fl_str_mv 2022
2025
2025
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
Publisher's version
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/400969
https://api.elsevier.com/content/abstract/scopus_id/85129271068
url http://hdl.handle.net/10261/400969
https://api.elsevier.com/content/abstract/scopus_id/85129271068
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv #PLACEHOLDER_PARENT_METADATA_VALUE#
#PLACEHOLDER_PARENT_METADATA_VALUE#
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info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2019-106820RB-C21
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PGC2018-097018-B-I00
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/ PRE2019-088874
Nanoscale
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv Royal Society of Chemistry (UK)
publisher.none.fl_str_mv Royal Society of Chemistry (UK)
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
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