Study of the hydrostatic pressure on orthorhombic IV–VI compounds including many-body effects

Autores
Makinistian, Leonardo; Albanesi, Eduardo Aldo
Año de publicación
2011
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We performed a fully ab initio study of the relaxed volume optimization of the four orthorhombic IV–VI compounds (GeS, GeSe, a-SnS and SnSe), finding good agreement with experimental data from the literature. Based on the framework of the density functional theory and with a pseudopotential approach, we constructed the quasiparticle GW scheme to adjust the band structure and densities of states of the systems at different pressures, discussing the trends of the band gaps, that show metallization. Also, and within an effective two-particle equation for the response function, which includes the electron–hole interaction effects, we included the GW and the effective electron–hole contributions to the real and imaginary parts of the dielectric function and to the absorption coefficient of the four compounds both, at ambient and higher pressures. Comparison with experiments shows a satisfactory degree of agreement.
Fil: Makinistian, Leonardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Santa Fe. Instituto de Desarrollo Tecnológico para la Industria Química (i); Argentina. Universidad Nacional de Entre Ríos. Facultad de Ingeniería; Argentina
Fil: Albanesi, Eduardo Aldo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Santa Fe. Instituto de Desarrollo Tecnológico para la Industria Química (i); Argentina. Universidad Nacional de Entre Ríos. Facultad de Ingeniería; Argentina
Materia
Hydrostatic Pressure
Optical Properties
Ivvi Orthorhombic Compounds
Electronhole Interaction
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/13116
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/13116
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Study of the hydrostatic pressure on orthorhombic IV–VI compounds including many-body effectsMakinistian, LeonardoAlbanesi, Eduardo AldoHydrostatic PressureOptical PropertiesIvvi Orthorhombic CompoundsElectronhole Interactionhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1We performed a fully ab initio study of the relaxed volume optimization of the four orthorhombic IV–VI compounds (GeS, GeSe, a-SnS and SnSe), finding good agreement with experimental data from the literature. Based on the framework of the density functional theory and with a pseudopotential approach, we constructed the quasiparticle GW scheme to adjust the band structure and densities of states of the systems at different pressures, discussing the trends of the band gaps, that show metallization. Also, and within an effective two-particle equation for the response function, which includes the electron–hole interaction effects, we included the GW and the effective electron–hole contributions to the real and imaginary parts of the dielectric function and to the absorption coefficient of the four compounds both, at ambient and higher pressures. Comparison with experiments shows a satisfactory degree of agreement.Fil: Makinistian, Leonardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Santa Fe. Instituto de Desarrollo Tecnológico para la Industria Química (i); Argentina. Universidad Nacional de Entre Ríos. Facultad de Ingeniería; ArgentinaFil: Albanesi, Eduardo Aldo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Santa Fe. Instituto de Desarrollo Tecnológico para la Industria Química (i); Argentina. Universidad Nacional de Entre Ríos. Facultad de Ingeniería; ArgentinaElsevier Science2011-05info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/13116Makinistian, Leonardo; Albanesi, Eduardo Aldo; Study of the hydrostatic pressure on orthorhombic IV–VI compounds including many-body effects; Elsevier Science; Computational Materials Science; 50; 10; 5-2011; 2872-28790927-0256enginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.commatsci.2011.05.002info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0927025611002679info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T14:31:29Zoai:ri.conicet.gov.ar:11336/13116instacron: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:34982025-10-15 14:31:29.477CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Study of the hydrostatic pressure on orthorhombic IV–VI compounds including many-body effects
title Study of the hydrostatic pressure on orthorhombic IV–VI compounds including many-body effects
spellingShingle Study of the hydrostatic pressure on orthorhombic IV–VI compounds including many-body effects
Makinistian, Leonardo
Hydrostatic Pressure
Optical Properties
Ivvi Orthorhombic Compounds
Electronhole Interaction
title_short Study of the hydrostatic pressure on orthorhombic IV–VI compounds including many-body effects
title_full Study of the hydrostatic pressure on orthorhombic IV–VI compounds including many-body effects
title_fullStr Study of the hydrostatic pressure on orthorhombic IV–VI compounds including many-body effects
title_full_unstemmed Study of the hydrostatic pressure on orthorhombic IV–VI compounds including many-body effects
title_sort Study of the hydrostatic pressure on orthorhombic IV–VI compounds including many-body effects
dc.creator.none.fl_str_mv Makinistian, Leonardo
Albanesi, Eduardo Aldo
author Makinistian, Leonardo
author_facet Makinistian, Leonardo
Albanesi, Eduardo Aldo
author_role author
author2 Albanesi, Eduardo Aldo
author2_role author
dc.subject.none.fl_str_mv Hydrostatic Pressure
Optical Properties
Ivvi Orthorhombic Compounds
Electronhole Interaction
topic Hydrostatic Pressure
Optical Properties
Ivvi Orthorhombic Compounds
Electronhole Interaction
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv We performed a fully ab initio study of the relaxed volume optimization of the four orthorhombic IV–VI compounds (GeS, GeSe, a-SnS and SnSe), finding good agreement with experimental data from the literature. Based on the framework of the density functional theory and with a pseudopotential approach, we constructed the quasiparticle GW scheme to adjust the band structure and densities of states of the systems at different pressures, discussing the trends of the band gaps, that show metallization. Also, and within an effective two-particle equation for the response function, which includes the electron–hole interaction effects, we included the GW and the effective electron–hole contributions to the real and imaginary parts of the dielectric function and to the absorption coefficient of the four compounds both, at ambient and higher pressures. Comparison with experiments shows a satisfactory degree of agreement.
Fil: Makinistian, Leonardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Santa Fe. Instituto de Desarrollo Tecnológico para la Industria Química (i); Argentina. Universidad Nacional de Entre Ríos. Facultad de Ingeniería; Argentina
Fil: Albanesi, Eduardo Aldo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Santa Fe. Instituto de Desarrollo Tecnológico para la Industria Química (i); Argentina. Universidad Nacional de Entre Ríos. Facultad de Ingeniería; Argentina
description We performed a fully ab initio study of the relaxed volume optimization of the four orthorhombic IV–VI compounds (GeS, GeSe, a-SnS and SnSe), finding good agreement with experimental data from the literature. Based on the framework of the density functional theory and with a pseudopotential approach, we constructed the quasiparticle GW scheme to adjust the band structure and densities of states of the systems at different pressures, discussing the trends of the band gaps, that show metallization. Also, and within an effective two-particle equation for the response function, which includes the electron–hole interaction effects, we included the GW and the effective electron–hole contributions to the real and imaginary parts of the dielectric function and to the absorption coefficient of the four compounds both, at ambient and higher pressures. Comparison with experiments shows a satisfactory degree of agreement.
publishDate 2011
dc.date.none.fl_str_mv 2011-05
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/11336/13116
Makinistian, Leonardo; Albanesi, Eduardo Aldo; Study of the hydrostatic pressure on orthorhombic IV–VI compounds including many-body effects; Elsevier Science; Computational Materials Science; 50; 10; 5-2011; 2872-2879
0927-0256
url http://hdl.handle.net/11336/13116
identifier_str_mv Makinistian, Leonardo; Albanesi, Eduardo Aldo; Study of the hydrostatic pressure on orthorhombic IV–VI compounds including many-body effects; Elsevier Science; Computational Materials Science; 50; 10; 5-2011; 2872-2879
0927-0256
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1016/j.commatsci.2011.05.002
info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0927025611002679
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier Science
publisher.none.fl_str_mv Elsevier Science
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_ 1846082798670053376
score 13.22299

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