Study of the orpiment and anorpiment phases of As2S3 under pressure

In this work we study the pressure behaviour of the orpiment (monoclinic) and anorpiment (triclinic) layered structures of As2S3 by means of ab initio calculations performed within the density functional theory, as part of an ongoing theoretical and experimental joint effort to provide a comprehensi...

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Autores: Radescu, S., Mujica, A., Hernández, P. R., Muñoz, Alfonso, Ibáñez Insa, Jordi, Sans, Juan Ángel, Cuenca-Gotor, V. P., Manjón, F. J.
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2017
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/159048
Acceso en línea:http://hdl.handle.net/10261/159048
Access Level:acceso abierto
Palabra clave:Arsenic compounds
Calculations
Chemical bonds
Ab initio calculations
Layered Structures
Vibrational properties
Density functional theory
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spelling Study of the orpiment and anorpiment phases of As2S3 under pressureRadescu, S.Mujica, A.Hernández, P. R.Muñoz, AlfonsoIbáñez Insa, JordiSans, Juan ÁngelCuenca-Gotor, V. P.Manjón, F. J.Arsenic compoundsCalculationsChemical bondsAb initio calculationsLayered StructuresVibrational propertiesDensity functional theoryIn this work we study the pressure behaviour of the orpiment (monoclinic) and anorpiment (triclinic) layered structures of As2S3 by means of ab initio calculations performed within the density functional theory, as part of an ongoing theoretical and experimental joint effort to provide a comprehensive picture of the bonding of this interesting material and the evolution of its structural, electronic, and vibrational properties under pressure. © Published under licence by IOP Publishing Ltd.The authors acknowledge the financial support from the Ministerio de Economía y Competitividad (MINECO) of Spain through Projects No. MAT2013-46649-C04-02-P and MAT2013-46649-C04-03-P. Computer time in the MALTA computer cluster at the University of Oviedo, Spain, is also gratefully acknowledged (MINECO Project No. SD2007-00045).Peer reviewedInstitute of Physics PublishingMinisterio de Economía y Competitividad (España)Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]201820182017info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Publisher's versioninfo:eu-repo/semantics/publishedVersionhttp://hdl.handle.net/10261/159048reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Ingléshttp://dx.doi.org/10.1088/1742-6596/950/4/042018Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/1590482026-05-22T06:33:51Z
dc.title.none.fl_str_mv Study of the orpiment and anorpiment phases of As2S3 under pressure
title Study of the orpiment and anorpiment phases of As2S3 under pressure
spellingShingle Study of the orpiment and anorpiment phases of As2S3 under pressure
Radescu, S.
Arsenic compounds
Calculations
Chemical bonds
Ab initio calculations
Layered Structures
Vibrational properties
Density functional theory
title_short Study of the orpiment and anorpiment phases of As2S3 under pressure
title_full Study of the orpiment and anorpiment phases of As2S3 under pressure
title_fullStr Study of the orpiment and anorpiment phases of As2S3 under pressure
title_full_unstemmed Study of the orpiment and anorpiment phases of As2S3 under pressure
title_sort Study of the orpiment and anorpiment phases of As2S3 under pressure
dc.creator.none.fl_str_mv Radescu, S.
Mujica, A.
Hernández, P. R.
Muñoz, Alfonso
Ibáñez Insa, Jordi
Sans, Juan Ángel
Cuenca-Gotor, V. P.
Manjón, F. J.
author Radescu, S.
author_facet Radescu, S.
Mujica, A.
Hernández, P. R.
Muñoz, Alfonso
Ibáñez Insa, Jordi
Sans, Juan Ángel
Cuenca-Gotor, V. P.
Manjón, F. J.
author_role author
author2 Mujica, A.
Hernández, P. R.
Muñoz, Alfonso
Ibáñez Insa, Jordi
Sans, Juan Ángel
Cuenca-Gotor, V. P.
Manjón, F. J.
author2_role author
author
author
author
author
author
author
dc.contributor.none.fl_str_mv Ministerio de Economía y Competitividad (España)
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv Arsenic compounds
Calculations
Chemical bonds
Ab initio calculations
Layered Structures
Vibrational properties
Density functional theory
topic Arsenic compounds
Calculations
Chemical bonds
Ab initio calculations
Layered Structures
Vibrational properties
Density functional theory
description In this work we study the pressure behaviour of the orpiment (monoclinic) and anorpiment (triclinic) layered structures of As2S3 by means of ab initio calculations performed within the density functional theory, as part of an ongoing theoretical and experimental joint effort to provide a comprehensive picture of the bonding of this interesting material and the evolution of its structural, electronic, and vibrational properties under pressure. © Published under licence by IOP Publishing Ltd.
publishDate 2017
dc.date.none.fl_str_mv 2017
2018
2018
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/10261/159048
url http://hdl.handle.net/10261/159048
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv http://dx.doi.org/10.1088/1742-6596/950/4/042018
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv Institute of Physics Publishing
publisher.none.fl_str_mv Institute of Physics Publishing
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
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15.811543

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