Ab initio and shell model studies of structural, thermoelastic and vibrational properties of SnO 2 under pressure

Autores
Casali, Ricardo Antonio; Lasave, Jorge Augusto; Caravaca, M. A.; Koval, Sergio Fabian; Ponce Altamirano, Claudio Ariel; Migoni, Ricardo Luis
Año de publicación
2013
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The pressure dependences of the structural, thermoelastic and vibrational properties of SnO2 in its rutile phase are studied, as well as the pressure-induced transition to a CaCl2-type phase. These studies have been performed by means of ab initio (AI) density functional theory calculations using the localized basis code SIESTA. The results are employed to develop a shell model (SM) for application in future studies of nanostructured SnO2. A good agreement of the SM results for the pressure dependences of the above properties with the ones obtained from present and previous AI calculations as well as from experiments is achieved. The transition is characterized by a rotation of the Sn-centered oxygen octahedra around the tetragonal axis through the Sn. This rotation breaks the tetragonal symmetry of the lattice and an orthorhombic distortion appears above the critical pressure Pc. A zone-center phonon of B1g symmetry in the rutile phase involves such rotation and softens on approaching Pc. It becomes an Ag mode which stabilizes with increasing pressure in the CaCl2 phase. This behavior, together with the softening of the shear modulus (C11 −C12)/2 related to the orthorhombic distortion, allows a precise determination of a value for Pc. An additional determination is provided by the splitting of the basal plane lattice parameters. Both the AI and the experimentally observed softening of the B1g mode are incomplete, indicating a small discontinuity at the transition. However, all results show continuous changes in volume and lattice parameters, indicating a second-order transition. All these results indicate that there should be sufficient confidence for the future employment of the shell model.
Fil: Casali, Ricardo Antonio. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Departamento de Física; Argentina
Fil: Lasave, Jorge Augusto. Universidad Nacional de Rosario. Facultad de Ciencias Exactas, Ingeniería y Agrimensura; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); Argentina
Fil: Caravaca, M. A.. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Departamento de Física; Argentina
Fil: Koval, Sergio Fabian. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); Argentina. Universidad Nacional de Rosario. Facultad de Cs.exactas Ingenieria y Agrimensura. Escuela de Cs.exactas y Naturales; Argentina
Fil: Ponce Altamirano, Claudio Ariel. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Departamento de Física; Argentina
Fil: Migoni, Ricardo Luis. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); Argentina. Universidad Nacional de Rosario. Facultad de Cs.exactas Ingenieria y Agrimensura. Escuela de Cs.exactas y Naturales; Argentina
Materia
Phonons
Elasticity
Ab Initio
Shell Model
Sno2
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/5944
Acceder
id CONICETDig_a4b25fa8d271158be78438256f30dc3d
oai_identifier_str oai:ri.conicet.gov.ar:11336/5944
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Ab initio and shell model studies of structural, thermoelastic and vibrational properties of SnO 2 under pressureCasali, Ricardo AntonioLasave, Jorge AugustoCaravaca, M. A.Koval, Sergio FabianPonce Altamirano, Claudio ArielMigoni, Ricardo LuisPhononsElasticityAb InitioShell ModelSno2https://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The pressure dependences of the structural, thermoelastic and vibrational properties of SnO2 in its rutile phase are studied, as well as the pressure-induced transition to a CaCl2-type phase. These studies have been performed by means of ab initio (AI) density functional theory calculations using the localized basis code SIESTA. The results are employed to develop a shell model (SM) for application in future studies of nanostructured SnO2. A good agreement of the SM results for the pressure dependences of the above properties with the ones obtained from present and previous AI calculations as well as from experiments is achieved. The transition is characterized by a rotation of the Sn-centered oxygen octahedra around the tetragonal axis through the Sn. This rotation breaks the tetragonal symmetry of the lattice and an orthorhombic distortion appears above the critical pressure Pc. A zone-center phonon of B1g symmetry in the rutile phase involves such rotation and softens on approaching Pc. It becomes an Ag mode which stabilizes with increasing pressure in the CaCl2 phase. This behavior, together with the softening of the shear modulus (C11 −C12)/2 related to the orthorhombic distortion, allows a precise determination of a value for Pc. An additional determination is provided by the splitting of the basal plane lattice parameters. Both the AI and the experimentally observed softening of the B1g mode are incomplete, indicating a small discontinuity at the transition. However, all results show continuous changes in volume and lattice parameters, indicating a second-order transition. All these results indicate that there should be sufficient confidence for the future employment of the shell model.Fil: Casali, Ricardo Antonio. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Departamento de Física; ArgentinaFil: Lasave, Jorge Augusto. Universidad Nacional de Rosario. Facultad de Ciencias Exactas, Ingeniería y Agrimensura; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); ArgentinaFil: Caravaca, M. A.. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Departamento de Física; ArgentinaFil: Koval, Sergio Fabian. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); Argentina. Universidad Nacional de Rosario. Facultad de Cs.exactas Ingenieria y Agrimensura. Escuela de Cs.exactas y Naturales; ArgentinaFil: Ponce Altamirano, Claudio Ariel. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Departamento de Física; ArgentinaFil: Migoni, Ricardo Luis. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); Argentina. Universidad Nacional de Rosario. Facultad de Cs.exactas Ingenieria y Agrimensura. Escuela de Cs.exactas y Naturales; ArgentinaIOP Publishing2013-02info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/5944Casali, Ricardo Antonio; Lasave, Jorge Augusto; Caravaca, M. A.; Koval, Sergio Fabian; Ponce Altamirano, Claudio Ariel; et al.; Ab initio and shell model studies of structural, thermoelastic and vibrational properties of SnO 2 under pressure; IOP Publishing; Journal of Physics: Condensed Matter; 25; 13; 2-2013; 135404-1354150953-8984enginfo:eu-repo/semantics/altIdentifier/url/http://iopscience.iop.org/article/10.1088/0953-8984/25/13/135404/metainfo:eu-repo/semantics/altIdentifier/doi/info:eu-repo/semantics/altIdentifier/doi/10.1088/0953-8984/25/13/135404info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T12:05:50Zoai:ri.conicet.gov.ar:11336/5944instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-10-22 12:05:50.919CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Ab initio and shell model studies of structural, thermoelastic and vibrational properties of SnO 2 under pressure
title Ab initio and shell model studies of structural, thermoelastic and vibrational properties of SnO 2 under pressure
spellingShingle Ab initio and shell model studies of structural, thermoelastic and vibrational properties of SnO 2 under pressure
Casali, Ricardo Antonio
Phonons
Elasticity
Ab Initio
Shell Model
Sno2
title_short Ab initio and shell model studies of structural, thermoelastic and vibrational properties of SnO 2 under pressure
title_full Ab initio and shell model studies of structural, thermoelastic and vibrational properties of SnO 2 under pressure
title_fullStr Ab initio and shell model studies of structural, thermoelastic and vibrational properties of SnO 2 under pressure
title_full_unstemmed Ab initio and shell model studies of structural, thermoelastic and vibrational properties of SnO 2 under pressure
title_sort Ab initio and shell model studies of structural, thermoelastic and vibrational properties of SnO 2 under pressure
dc.creator.none.fl_str_mv Casali, Ricardo Antonio
Lasave, Jorge Augusto
Caravaca, M. A.
Koval, Sergio Fabian
Ponce Altamirano, Claudio Ariel
Migoni, Ricardo Luis
author Casali, Ricardo Antonio
author_facet Casali, Ricardo Antonio
Lasave, Jorge Augusto
Caravaca, M. A.
Koval, Sergio Fabian
Ponce Altamirano, Claudio Ariel
Migoni, Ricardo Luis
author_role author
author2 Lasave, Jorge Augusto
Caravaca, M. A.
Koval, Sergio Fabian
Ponce Altamirano, Claudio Ariel
Migoni, Ricardo Luis
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv Phonons
Elasticity
Ab Initio
Shell Model
Sno2
topic Phonons
Elasticity
Ab Initio
Shell Model
Sno2
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The pressure dependences of the structural, thermoelastic and vibrational properties of SnO2 in its rutile phase are studied, as well as the pressure-induced transition to a CaCl2-type phase. These studies have been performed by means of ab initio (AI) density functional theory calculations using the localized basis code SIESTA. The results are employed to develop a shell model (SM) for application in future studies of nanostructured SnO2. A good agreement of the SM results for the pressure dependences of the above properties with the ones obtained from present and previous AI calculations as well as from experiments is achieved. The transition is characterized by a rotation of the Sn-centered oxygen octahedra around the tetragonal axis through the Sn. This rotation breaks the tetragonal symmetry of the lattice and an orthorhombic distortion appears above the critical pressure Pc. A zone-center phonon of B1g symmetry in the rutile phase involves such rotation and softens on approaching Pc. It becomes an Ag mode which stabilizes with increasing pressure in the CaCl2 phase. This behavior, together with the softening of the shear modulus (C11 −C12)/2 related to the orthorhombic distortion, allows a precise determination of a value for Pc. An additional determination is provided by the splitting of the basal plane lattice parameters. Both the AI and the experimentally observed softening of the B1g mode are incomplete, indicating a small discontinuity at the transition. However, all results show continuous changes in volume and lattice parameters, indicating a second-order transition. All these results indicate that there should be sufficient confidence for the future employment of the shell model.
Fil: Casali, Ricardo Antonio. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Departamento de Física; Argentina
Fil: Lasave, Jorge Augusto. Universidad Nacional de Rosario. Facultad de Ciencias Exactas, Ingeniería y Agrimensura; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); Argentina
Fil: Caravaca, M. A.. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Departamento de Física; Argentina
Fil: Koval, Sergio Fabian. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); Argentina. Universidad Nacional de Rosario. Facultad de Cs.exactas Ingenieria y Agrimensura. Escuela de Cs.exactas y Naturales; Argentina
Fil: Ponce Altamirano, Claudio Ariel. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Departamento de Física; Argentina
Fil: Migoni, Ricardo Luis. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); Argentina. Universidad Nacional de Rosario. Facultad de Cs.exactas Ingenieria y Agrimensura. Escuela de Cs.exactas y Naturales; Argentina
description The pressure dependences of the structural, thermoelastic and vibrational properties of SnO2 in its rutile phase are studied, as well as the pressure-induced transition to a CaCl2-type phase. These studies have been performed by means of ab initio (AI) density functional theory calculations using the localized basis code SIESTA. The results are employed to develop a shell model (SM) for application in future studies of nanostructured SnO2. A good agreement of the SM results for the pressure dependences of the above properties with the ones obtained from present and previous AI calculations as well as from experiments is achieved. The transition is characterized by a rotation of the Sn-centered oxygen octahedra around the tetragonal axis through the Sn. This rotation breaks the tetragonal symmetry of the lattice and an orthorhombic distortion appears above the critical pressure Pc. A zone-center phonon of B1g symmetry in the rutile phase involves such rotation and softens on approaching Pc. It becomes an Ag mode which stabilizes with increasing pressure in the CaCl2 phase. This behavior, together with the softening of the shear modulus (C11 −C12)/2 related to the orthorhombic distortion, allows a precise determination of a value for Pc. An additional determination is provided by the splitting of the basal plane lattice parameters. Both the AI and the experimentally observed softening of the B1g mode are incomplete, indicating a small discontinuity at the transition. However, all results show continuous changes in volume and lattice parameters, indicating a second-order transition. All these results indicate that there should be sufficient confidence for the future employment of the shell model.
publishDate 2013
dc.date.none.fl_str_mv 2013-02
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/5944
Casali, Ricardo Antonio; Lasave, Jorge Augusto; Caravaca, M. A.; Koval, Sergio Fabian; Ponce Altamirano, Claudio Ariel; et al.; Ab initio and shell model studies of structural, thermoelastic and vibrational properties of SnO 2 under pressure; IOP Publishing; Journal of Physics: Condensed Matter; 25; 13; 2-2013; 135404-135415
0953-8984
url http://hdl.handle.net/11336/5944
identifier_str_mv Casali, Ricardo Antonio; Lasave, Jorge Augusto; Caravaca, M. A.; Koval, Sergio Fabian; Ponce Altamirano, Claudio Ariel; et al.; Ab initio and shell model studies of structural, thermoelastic and vibrational properties of SnO 2 under pressure; IOP Publishing; Journal of Physics: Condensed Matter; 25; 13; 2-2013; 135404-135415
0953-8984
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://iopscience.iop.org/article/10.1088/0953-8984/25/13/135404/meta
info:eu-repo/semantics/altIdentifier/doi/
info:eu-repo/semantics/altIdentifier/doi/10.1088/0953-8984/25/13/135404
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv IOP Publishing
publisher.none.fl_str_mv IOP Publishing
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
_version_ 1846782411681038336
score 12.982451

Publicaciones similares