Structural, Vibrational, and Electronic Study of Sb2S3 at High Pressure

Antimony trisulfide (Sb2S3), found in nature as the mineral stibnite, has been studied under compression at room temperature from a joint experimental and theoretical perspective. X-ray diffraction and Raman scattering measurements are complemented with ab initio total-energy, lattice-dynamics, and...

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Autores: Ibáñez, Jordi, Sans-Tresserras, Juan Ángel, Popescu, Catalin, López-Vidrier, J., Elvira-Betanzos, J.J., Cuenca Gotor, Vanesa Paula, Gomis, O., Rodríguez-Hernández, P., Muñoz, Alfonso, Manjón, Francisco-Javier|||0000-0002-3926-1705
Tipo de recurso: artículo
Fecha de publicación:2016
País:España
Institución:Universitat Politècnica de València (UPV)
Repositorio:RiuNet. Repositorio Institucional de la Universitat Politécnica de Valéncia
Idioma:inglés
OAI Identifier:oai:riunet.upv.es:10251/79596
Acceso en línea:https://riunet.upv.es/handle/10251/79596
Access Level:acceso abierto
Palabra clave:Stibnite
High Pressure
X-ray diffraction
Raman scattering
Electronic structure
FISICA APLICADA
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spelling Structural, Vibrational, and Electronic Study of Sb2S3 at High PressureIbáñez, JordiSans-Tresserras, Juan ÁngelPopescu, CatalinLópez-Vidrier, J.Elvira-Betanzos, J.J.Cuenca Gotor, Vanesa PaulaGomis, O.Rodríguez-Hernández, P.Muñoz, AlfonsoManjón, Francisco-Javier|||0000-0002-3926-1705StibniteHigh PressureX-ray diffractionRaman scatteringElectronic structureFISICA APLICADAAntimony trisulfide (Sb2S3), found in nature as the mineral stibnite, has been studied under compression at room temperature from a joint experimental and theoretical perspective. X-ray diffraction and Raman scattering measurements are complemented with ab initio total-energy, lattice-dynamics, and electronic structure calculations. The continuous changes observed in the volume, lattice parameters, axial ratios, bond lengths, and Raman mode frequencies as a function of pressure can be attributed to the different compressibility along the three orthorhombic axes in different pressure ranges, which in turn are related to the different compressibility of several interatomic bond distances in different pressure ranges. The structural and vibrational properties of Sb2S3 under compression are compared and discussed in relation to isostructural Bi2S3 and Sb2Se3. No first-order phase transition has been observed in Sb2S3 up to 25 GPa, in agreement with the stability of the Pnma structure in Bi2S3 and Sb2Se3 previously reported up to 50 GPa. Our measurements and calculations do not show evidence either for a pressure-induced second-order isostructural phase transition or for an electronic topological transition in Sb2S3.This work has been performed under financial support from Spanish MINECO under Projects MAT2013-46649-C4-2/3-P and MAT2015-71070-REDC. This publication is fruit of "Programa de Valoracion y Recursos Conjuntos de I+D+i VLC/CAMPUS" and has been financed by the Spanish Ministerio de Educacion, Cultura y Deporte, as part of "Programa Campus de Excelencia Internacional" through Projects SP20140701 and SP20140871. These experiments were performed at BL04-MSPD beamline at ALBA Synchrotron with the collaboration of ALBA staff. Supercomputer time has been provided by the Red Espanola de Supercomputacion (RES) and the MALTA cluster. J.A.S. acknowledges financial support through Juan de la Cierva fellowship.American Chemical SocietyDepartamento de Física AplicadaEscuela Técnica Superior de Ingeniería Aeroespacial y Diseño IndustrialInstituto de Diseño para la Fabricación y Producción AutomatizadaMinisterio de Economía y CompetitividadUniversitat Politècnica de ValènciaRepositorio Institucional de la Universitat Politècnica de València Riunet20162016-04-01journal articlehttp://purl.org/coar/resource_type/c_6501VoRhttp://purl.org/coar/version/c_970fb48d4fbd8a85info:eu-repo/semantics/articleapplication/pdfapplication/pdfhttps://riunet.upv.es/handle/10251/79596reponame:RiuNet. Repositorio Institucional de la Universitat Politécnica de Valénciainstname:Universitat Politècnica de València (UPV)InglésengMinisterio de Economía y Competitividad http://dx.doi.org/10.13039/501100003329 MAT2013-46649-C4-3-P ESTUDIO AB INITIO DE OXIDO METALICOS, MATERIALES Y NANOMATERIALES BAJO CONDICIONES EXTREMASMinisterio de Economía y Competitividad http://dx.doi.org/10.13039/501100003329 MAT2013-46649-C4-2-P OXIDOS METALICOS ABO3 EN CONDICIONES EXTREMASMinisterio de Economía y Competitividad http://dx.doi.org/10.13039/501100003329 MAT2015-71070-REDC MATERIA A ALTA PRESION. MALTA-CONSOLIDER TEAMUniversitat Politècnica de València https://doi.org/10.13039/501100004233 SP20140701 Estudio de Aislantes Topológicos a Altas Presiones (EDATAP)Universitat Politècnica de València https://doi.org/10.13039/501100004233 SP20140871 Celda de yunques de diamante no magnética para medidas de transporteopen accesshttp://purl.org/coar/access_right/c_abf2Reserva de todos los derechoshttp://rightsstatements.org/vocab/InC/1.0/info:eu-repo/semantics/openAccessoai:riunet.upv.es:10251/795962026-06-13T07:49:27Z
dc.title.none.fl_str_mv Structural, Vibrational, and Electronic Study of Sb2S3 at High Pressure
title Structural, Vibrational, and Electronic Study of Sb2S3 at High Pressure
spellingShingle Structural, Vibrational, and Electronic Study of Sb2S3 at High Pressure
Ibáñez, Jordi
Stibnite
High Pressure
X-ray diffraction
Raman scattering
Electronic structure
FISICA APLICADA
title_short Structural, Vibrational, and Electronic Study of Sb2S3 at High Pressure
title_full Structural, Vibrational, and Electronic Study of Sb2S3 at High Pressure
title_fullStr Structural, Vibrational, and Electronic Study of Sb2S3 at High Pressure
title_full_unstemmed Structural, Vibrational, and Electronic Study of Sb2S3 at High Pressure
title_sort Structural, Vibrational, and Electronic Study of Sb2S3 at High Pressure
dc.creator.none.fl_str_mv Ibáñez, Jordi
Sans-Tresserras, Juan Ángel
Popescu, Catalin
López-Vidrier, J.
Elvira-Betanzos, J.J.
Cuenca Gotor, Vanesa Paula
Gomis, O.
Rodríguez-Hernández, P.
Muñoz, Alfonso
Manjón, Francisco-Javier|||0000-0002-3926-1705
author Ibáñez, Jordi
author_facet Ibáñez, Jordi
Sans-Tresserras, Juan Ángel
Popescu, Catalin
López-Vidrier, J.
Elvira-Betanzos, J.J.
Cuenca Gotor, Vanesa Paula
Gomis, O.
Rodríguez-Hernández, P.
Muñoz, Alfonso
Manjón, Francisco-Javier|||0000-0002-3926-1705
author_role author
author2 Sans-Tresserras, Juan Ángel
Popescu, Catalin
López-Vidrier, J.
Elvira-Betanzos, J.J.
Cuenca Gotor, Vanesa Paula
Gomis, O.
Rodríguez-Hernández, P.
Muñoz, Alfonso
Manjón, Francisco-Javier|||0000-0002-3926-1705
author2_role author
author
author
author
author
author
author
author
author
dc.contributor.none.fl_str_mv Departamento de Física Aplicada
Escuela Técnica Superior de Ingeniería Aeroespacial y Diseño Industrial
Instituto de Diseño para la Fabricación y Producción Automatizada
Ministerio de Economía y Competitividad
Universitat Politècnica de València
Repositorio Institucional de la Universitat Politècnica de València Riunet
dc.subject.none.fl_str_mv Stibnite
High Pressure
X-ray diffraction
Raman scattering
Electronic structure
FISICA APLICADA
topic Stibnite
High Pressure
X-ray diffraction
Raman scattering
Electronic structure
FISICA APLICADA
description Antimony trisulfide (Sb2S3), found in nature as the mineral stibnite, has been studied under compression at room temperature from a joint experimental and theoretical perspective. X-ray diffraction and Raman scattering measurements are complemented with ab initio total-energy, lattice-dynamics, and electronic structure calculations. The continuous changes observed in the volume, lattice parameters, axial ratios, bond lengths, and Raman mode frequencies as a function of pressure can be attributed to the different compressibility along the three orthorhombic axes in different pressure ranges, which in turn are related to the different compressibility of several interatomic bond distances in different pressure ranges. The structural and vibrational properties of Sb2S3 under compression are compared and discussed in relation to isostructural Bi2S3 and Sb2Se3. No first-order phase transition has been observed in Sb2S3 up to 25 GPa, in agreement with the stability of the Pnma structure in Bi2S3 and Sb2Se3 previously reported up to 50 GPa. Our measurements and calculations do not show evidence either for a pressure-induced second-order isostructural phase transition or for an electronic topological transition in Sb2S3.
publishDate 2016
dc.date.none.fl_str_mv 2016
2016-04-01
dc.type.none.fl_str_mv journal article
http://purl.org/coar/resource_type/c_6501
VoR
http://purl.org/coar/version/c_970fb48d4fbd8a85
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv https://riunet.upv.es/handle/10251/79596
url https://riunet.upv.es/handle/10251/79596
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.relation.none.fl_str_mv Ministerio de Economía y Competitividad http://dx.doi.org/10.13039/501100003329 MAT2013-46649-C4-3-P ESTUDIO AB INITIO DE OXIDO METALICOS, MATERIALES Y NANOMATERIALES BAJO CONDICIONES EXTREMAS
Ministerio de Economía y Competitividad http://dx.doi.org/10.13039/501100003329 MAT2013-46649-C4-2-P OXIDOS METALICOS ABO3 EN CONDICIONES EXTREMAS
Ministerio de Economía y Competitividad http://dx.doi.org/10.13039/501100003329 MAT2015-71070-REDC MATERIA A ALTA PRESION. MALTA-CONSOLIDER TEAM
Universitat Politècnica de València https://doi.org/10.13039/501100004233 SP20140701 Estudio de Aislantes Topológicos a Altas Presiones (EDATAP)
Universitat Politècnica de València https://doi.org/10.13039/501100004233 SP20140871 Celda de yunques de diamante no magnética para medidas de transporte
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
Reserva de todos los derechos
http://rightsstatements.org/vocab/InC/1.0/
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2
Reserva de todos los derechos
http://rightsstatements.org/vocab/InC/1.0/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
dc.source.none.fl_str_mv reponame:RiuNet. Repositorio Institucional de la Universitat Politécnica de Valéncia
instname:Universitat Politècnica de València (UPV)
instname_str Universitat Politècnica de València (UPV)
reponame_str RiuNet. Repositorio Institucional de la Universitat Politécnica de Valéncia
collection RiuNet. Repositorio Institucional de la Universitat Politécnica de Valéncia
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15.300719

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