Structural, vibrational and electronic properties of SnMBO4 (M = Al, Ga): A predictive hybrid DFT study

Autores
Curti, Mariano; Mendive, Cecilia Beatriz; Bredow, Thomas; Mangir Murshed, M.; Gesing, Thorsten M.
Año de publicación
2019
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We propose two new members of the mullite-type family, SnAlBO4 and SnGaBO4, and carry out an in-depth study of their crystal properties using the hybrid method PW1PW. Both are isostructural to PbMBO4 (M = Fe, Mn, Al, Ga), which show axial negative linear compressibility (ANLC), among other interesting features. We find that, although Sn2+ is susceptible of being oxidized by oxygen, a suitable range of experimental parameters exists in which the compounds could be synthesized. We observe absence of ANLC below 20 GPa and explain it by the small space occupied by the lone electron pairs, as indicated by the small length of the corresponding Liebau Density Vectors. In agreement with this fact, the structures present a low number of negative mode-Grüneisen parameters, which may also suggest lack of negative thermal expansion. The electronic properties show a remarkable anisotropic behaviour, with a strong dependence of the absorption spectra on light polarization direction.
Fil: Curti, Mariano. Universidad Nacional de Mar del Plata. Facultad de Ciencias Exactas y Naturales. Departamento de Química; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Mar del Plata. Instituto de Investigaciones Físicas de Mar del Plata. Grupo de Investigación del Departamento de Química de la Unmdp | Universidad Nacional de Mar del Plata. Facultad de Ciencias Exactas y Naturales. Instituto de Investigaciones Físicas de Mar del Plata. Grupo de Investigación del Departamento de Química de la Unmdp; Argentina. Leibniz Universitat Hannover; Alemania
Fil: Mendive, Cecilia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Mar del Plata. Instituto de Investigaciones Físicas de Mar del Plata. Grupo de Investigación del Departamento de Química de la Unmdp | Universidad Nacional de Mar del Plata. Facultad de Ciencias Exactas y Naturales. Instituto de Investigaciones Físicas de Mar del Plata. Grupo de Investigación del Departamento de Química de la Unmdp; Argentina. Universidad Nacional de Mar del Plata. Facultad de Ciencias Exactas y Naturales. Departamento de Química; Argentina
Fil: Bredow, Thomas. Universitat Bonn; Alemania
Fil: Mangir Murshed, M.. Universitat Bremen; Alemania
Fil: Gesing, Thorsten M.. Universitat Bremen; Alemania
Materia
ANISOTROPY
ELASTIC PROPERTIES
LONE ELECTRON PAIR
MULLITE-TYPE
STEREOCHEMICAL ACTIVITY
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/182856
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/182856
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Structural, vibrational and electronic properties of SnMBO4 (M = Al, Ga): A predictive hybrid DFT studyCurti, MarianoMendive, Cecilia BeatrizBredow, ThomasMangir Murshed, M.Gesing, Thorsten M.ANISOTROPYELASTIC PROPERTIESLONE ELECTRON PAIRMULLITE-TYPESTEREOCHEMICAL ACTIVITYhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1We propose two new members of the mullite-type family, SnAlBO4 and SnGaBO4, and carry out an in-depth study of their crystal properties using the hybrid method PW1PW. Both are isostructural to PbMBO4 (M = Fe, Mn, Al, Ga), which show axial negative linear compressibility (ANLC), among other interesting features. We find that, although Sn2+ is susceptible of being oxidized by oxygen, a suitable range of experimental parameters exists in which the compounds could be synthesized. We observe absence of ANLC below 20 GPa and explain it by the small space occupied by the lone electron pairs, as indicated by the small length of the corresponding Liebau Density Vectors. In agreement with this fact, the structures present a low number of negative mode-Grüneisen parameters, which may also suggest lack of negative thermal expansion. The electronic properties show a remarkable anisotropic behaviour, with a strong dependence of the absorption spectra on light polarization direction.Fil: Curti, Mariano. Universidad Nacional de Mar del Plata. Facultad de Ciencias Exactas y Naturales. Departamento de Química; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Mar del Plata. Instituto de Investigaciones Físicas de Mar del Plata. Grupo de Investigación del Departamento de Química de la Unmdp | Universidad Nacional de Mar del Plata. Facultad de Ciencias Exactas y Naturales. Instituto de Investigaciones Físicas de Mar del Plata. Grupo de Investigación del Departamento de Química de la Unmdp; Argentina. Leibniz Universitat Hannover; AlemaniaFil: Mendive, Cecilia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Mar del Plata. Instituto de Investigaciones Físicas de Mar del Plata. Grupo de Investigación del Departamento de Química de la Unmdp | Universidad Nacional de Mar del Plata. Facultad de Ciencias Exactas y Naturales. Instituto de Investigaciones Físicas de Mar del Plata. Grupo de Investigación del Departamento de Química de la Unmdp; Argentina. Universidad Nacional de Mar del Plata. Facultad de Ciencias Exactas y Naturales. Departamento de Química; ArgentinaFil: Bredow, Thomas. Universitat Bonn; AlemaniaFil: Mangir Murshed, M.. Universitat Bremen; AlemaniaFil: Gesing, Thorsten M.. Universitat Bremen; AlemaniaIOP Publishing2019-08info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/182856Curti, Mariano; Mendive, Cecilia Beatriz; Bredow, Thomas; Mangir Murshed, M.; Gesing, Thorsten M.; Structural, vibrational and electronic properties of SnMBO4 (M = Al, Ga): A predictive hybrid DFT study; IOP Publishing; Journal of Physics: Condensed Matter; 31; 34; 8-2019; 1-110953-89841361-648XCONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1088/1361-648X/ab20a1info:eu-repo/semantics/altIdentifier/url/https://iopscience.iop.org/article/10.1088/1361-648X/ab20a1info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-10T13:25:24Zoai:ri.conicet.gov.ar:11336/182856instacron: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:34982025-09-10 13:25:24.874CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Structural, vibrational and electronic properties of SnMBO4 (M = Al, Ga): A predictive hybrid DFT study
title Structural, vibrational and electronic properties of SnMBO4 (M = Al, Ga): A predictive hybrid DFT study
spellingShingle Structural, vibrational and electronic properties of SnMBO4 (M = Al, Ga): A predictive hybrid DFT study
Curti, Mariano
ANISOTROPY
ELASTIC PROPERTIES
LONE ELECTRON PAIR
MULLITE-TYPE
STEREOCHEMICAL ACTIVITY
title_short Structural, vibrational and electronic properties of SnMBO4 (M = Al, Ga): A predictive hybrid DFT study
title_full Structural, vibrational and electronic properties of SnMBO4 (M = Al, Ga): A predictive hybrid DFT study
title_fullStr Structural, vibrational and electronic properties of SnMBO4 (M = Al, Ga): A predictive hybrid DFT study
title_full_unstemmed Structural, vibrational and electronic properties of SnMBO4 (M = Al, Ga): A predictive hybrid DFT study
title_sort Structural, vibrational and electronic properties of SnMBO4 (M = Al, Ga): A predictive hybrid DFT study
dc.creator.none.fl_str_mv Curti, Mariano
Mendive, Cecilia Beatriz
Bredow, Thomas
Mangir Murshed, M.
Gesing, Thorsten M.
author Curti, Mariano
author_facet Curti, Mariano
Mendive, Cecilia Beatriz
Bredow, Thomas
Mangir Murshed, M.
Gesing, Thorsten M.
author_role author
author2 Mendive, Cecilia Beatriz
Bredow, Thomas
Mangir Murshed, M.
Gesing, Thorsten M.
author2_role author
author
author
author
dc.subject.none.fl_str_mv ANISOTROPY
ELASTIC PROPERTIES
LONE ELECTRON PAIR
MULLITE-TYPE
STEREOCHEMICAL ACTIVITY
topic ANISOTROPY
ELASTIC PROPERTIES
LONE ELECTRON PAIR
MULLITE-TYPE
STEREOCHEMICAL ACTIVITY
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv We propose two new members of the mullite-type family, SnAlBO4 and SnGaBO4, and carry out an in-depth study of their crystal properties using the hybrid method PW1PW. Both are isostructural to PbMBO4 (M = Fe, Mn, Al, Ga), which show axial negative linear compressibility (ANLC), among other interesting features. We find that, although Sn2+ is susceptible of being oxidized by oxygen, a suitable range of experimental parameters exists in which the compounds could be synthesized. We observe absence of ANLC below 20 GPa and explain it by the small space occupied by the lone electron pairs, as indicated by the small length of the corresponding Liebau Density Vectors. In agreement with this fact, the structures present a low number of negative mode-Grüneisen parameters, which may also suggest lack of negative thermal expansion. The electronic properties show a remarkable anisotropic behaviour, with a strong dependence of the absorption spectra on light polarization direction.
Fil: Curti, Mariano. Universidad Nacional de Mar del Plata. Facultad de Ciencias Exactas y Naturales. Departamento de Química; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Mar del Plata. Instituto de Investigaciones Físicas de Mar del Plata. Grupo de Investigación del Departamento de Química de la Unmdp | Universidad Nacional de Mar del Plata. Facultad de Ciencias Exactas y Naturales. Instituto de Investigaciones Físicas de Mar del Plata. Grupo de Investigación del Departamento de Química de la Unmdp; Argentina. Leibniz Universitat Hannover; Alemania
Fil: Mendive, Cecilia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Mar del Plata. Instituto de Investigaciones Físicas de Mar del Plata. Grupo de Investigación del Departamento de Química de la Unmdp | Universidad Nacional de Mar del Plata. Facultad de Ciencias Exactas y Naturales. Instituto de Investigaciones Físicas de Mar del Plata. Grupo de Investigación del Departamento de Química de la Unmdp; Argentina. Universidad Nacional de Mar del Plata. Facultad de Ciencias Exactas y Naturales. Departamento de Química; Argentina
Fil: Bredow, Thomas. Universitat Bonn; Alemania
Fil: Mangir Murshed, M.. Universitat Bremen; Alemania
Fil: Gesing, Thorsten M.. Universitat Bremen; Alemania
description We propose two new members of the mullite-type family, SnAlBO4 and SnGaBO4, and carry out an in-depth study of their crystal properties using the hybrid method PW1PW. Both are isostructural to PbMBO4 (M = Fe, Mn, Al, Ga), which show axial negative linear compressibility (ANLC), among other interesting features. We find that, although Sn2+ is susceptible of being oxidized by oxygen, a suitable range of experimental parameters exists in which the compounds could be synthesized. We observe absence of ANLC below 20 GPa and explain it by the small space occupied by the lone electron pairs, as indicated by the small length of the corresponding Liebau Density Vectors. In agreement with this fact, the structures present a low number of negative mode-Grüneisen parameters, which may also suggest lack of negative thermal expansion. The electronic properties show a remarkable anisotropic behaviour, with a strong dependence of the absorption spectra on light polarization direction.
publishDate 2019
dc.date.none.fl_str_mv 2019-08
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/11336/182856
Curti, Mariano; Mendive, Cecilia Beatriz; Bredow, Thomas; Mangir Murshed, M.; Gesing, Thorsten M.; Structural, vibrational and electronic properties of SnMBO4 (M = Al, Ga): A predictive hybrid DFT study; IOP Publishing; Journal of Physics: Condensed Matter; 31; 34; 8-2019; 1-11
0953-8984
1361-648X
CONICET Digital
CONICET
url http://hdl.handle.net/11336/182856
identifier_str_mv Curti, Mariano; Mendive, Cecilia Beatriz; Bredow, Thomas; Mangir Murshed, M.; Gesing, Thorsten M.; Structural, vibrational and electronic properties of SnMBO4 (M = Al, Ga): A predictive hybrid DFT study; IOP Publishing; Journal of Physics: Condensed Matter; 31; 34; 8-2019; 1-11
0953-8984
1361-648X
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1088/1361-648X/ab20a1
info:eu-repo/semantics/altIdentifier/url/https://iopscience.iop.org/article/10.1088/1361-648X/ab20a1
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by/2.5/ar/
dc.format.none.fl_str_mv 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
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score 12.993085

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