Electronic structure, structural properties, and dielectric functions of IV-VI semiconductors: PbSe and PbTe

Autores
Albanesi, Eduardo Aldo; Okoye, C.; Rodriguez, C.; Peltzer y Blanca, Eitel Leopoldo
Año de publicación
2000
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The electronic structure and frequency dependent dielectric function E(E) of rocksalt semiconductors PbSe and PbTe are investigated using the local density approximation (LDA) and the generalized gradient approximation as two different exchange and correlation approximations, within the full-potential linearized augmented plane-wave approach. Spin-orbit coupling has been incorporated in the study. The results are presented and compared with other recent calculations and experimental data. Structural properties are also obtained by means of calculations of total energy as a function of lattice parameters. The bulk structural parameters are sensitive to the choice of exchange and correlation approximation. The essential features of the band structure and density of states of PbSe and PbTe are reproduced by our calculations and agree quite well with available experimental results. The position of the minimum energy gap is correctly predicted, although the value of the gap is as usual, underestimated by the local density approximation with respect to the experimental data. This gap value is improved by the inclusion of the generalized gradient approximation. Also, we have calculated the real [E1(W)] and imaginary [E2(W)] parts of E(W) for both compounds, in the framework of the LDA scheme for exchange and correlation. The inclusion of spin-orbit coupling leads to a richer structure in both E1(W) and E2(W). The agreement with experimental results is satisfactory.
Fil: Albanesi, Eduardo Aldo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Desarrollo Tecnológico para la Industria Química. Universidad Nacional del Litoral. Instituto de Desarrollo Tecnológico para la Industria Química; Argentina
Fil: Okoye, C.. University of Nigeria; Nigeria
Fil: Rodriguez, C.. Universidad Nacional de La Plata; Argentina
Fil: Peltzer y Blanca, Eitel Leopoldo. Universidad Nacional de La Plata; Argentina
Materia
Electronic structure
Structural properties
PbSe
PbTe
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:11336/27700
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/27700
network_acronym_str CONICETDig
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network_name_str CONICET Digital (CONICET)
spelling Electronic structure, structural properties, and dielectric functions of IV-VI semiconductors: PbSe and PbTeAlbanesi, Eduardo AldoOkoye, C.Rodriguez, C.Peltzer y Blanca, Eitel LeopoldoElectronic structureStructural propertiesPbSePbTehttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The electronic structure and frequency dependent dielectric function E(E) of rocksalt semiconductors PbSe and PbTe are investigated using the local density approximation (LDA) and the generalized gradient approximation as two different exchange and correlation approximations, within the full-potential linearized augmented plane-wave approach. Spin-orbit coupling has been incorporated in the study. The results are presented and compared with other recent calculations and experimental data. Structural properties are also obtained by means of calculations of total energy as a function of lattice parameters. The bulk structural parameters are sensitive to the choice of exchange and correlation approximation. The essential features of the band structure and density of states of PbSe and PbTe are reproduced by our calculations and agree quite well with available experimental results. The position of the minimum energy gap is correctly predicted, although the value of the gap is as usual, underestimated by the local density approximation with respect to the experimental data. This gap value is improved by the inclusion of the generalized gradient approximation. Also, we have calculated the real [E1(W)] and imaginary [E2(W)] parts of E(W) for both compounds, in the framework of the LDA scheme for exchange and correlation. The inclusion of spin-orbit coupling leads to a richer structure in both E1(W) and E2(W). The agreement with experimental results is satisfactory.Fil: Albanesi, Eduardo Aldo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Desarrollo Tecnológico para la Industria Química. Universidad Nacional del Litoral. Instituto de Desarrollo Tecnológico para la Industria Química; ArgentinaFil: Okoye, C.. University of Nigeria; NigeriaFil: Rodriguez, C.. Universidad Nacional de La Plata; ArgentinaFil: Peltzer y Blanca, Eitel Leopoldo. Universidad Nacional de La Plata; ArgentinaAPS Physics2000-06info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/27700Albanesi, Eduardo Aldo; Okoye, C.; Rodriguez, C.; Peltzer y Blanca, Eitel Leopoldo; Electronic structure, structural properties, and dielectric functions of IV-VI semiconductors: PbSe and PbTe; APS Physics; Physical Review B; 61; 24; 6-2000; 16589-165950163-1829CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevB.61.16589info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T12:18:29Zoai:ri.conicet.gov.ar:11336/27700instacron: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 12:18:29.287CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Electronic structure, structural properties, and dielectric functions of IV-VI semiconductors: PbSe and PbTe
title Electronic structure, structural properties, and dielectric functions of IV-VI semiconductors: PbSe and PbTe
spellingShingle Electronic structure, structural properties, and dielectric functions of IV-VI semiconductors: PbSe and PbTe
Albanesi, Eduardo Aldo
Electronic structure
Structural properties
PbSe
PbTe
title_short Electronic structure, structural properties, and dielectric functions of IV-VI semiconductors: PbSe and PbTe
title_full Electronic structure, structural properties, and dielectric functions of IV-VI semiconductors: PbSe and PbTe
title_fullStr Electronic structure, structural properties, and dielectric functions of IV-VI semiconductors: PbSe and PbTe
title_full_unstemmed Electronic structure, structural properties, and dielectric functions of IV-VI semiconductors: PbSe and PbTe
title_sort Electronic structure, structural properties, and dielectric functions of IV-VI semiconductors: PbSe and PbTe
dc.creator.none.fl_str_mv Albanesi, Eduardo Aldo
Okoye, C.
Rodriguez, C.
Peltzer y Blanca, Eitel Leopoldo
author Albanesi, Eduardo Aldo
author_facet Albanesi, Eduardo Aldo
Okoye, C.
Rodriguez, C.
Peltzer y Blanca, Eitel Leopoldo
author_role author
author2 Okoye, C.
Rodriguez, C.
Peltzer y Blanca, Eitel Leopoldo
author2_role author
author
author
dc.subject.none.fl_str_mv Electronic structure
Structural properties
PbSe
PbTe
topic Electronic structure
Structural properties
PbSe
PbTe
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 electronic structure and frequency dependent dielectric function E(E) of rocksalt semiconductors PbSe and PbTe are investigated using the local density approximation (LDA) and the generalized gradient approximation as two different exchange and correlation approximations, within the full-potential linearized augmented plane-wave approach. Spin-orbit coupling has been incorporated in the study. The results are presented and compared with other recent calculations and experimental data. Structural properties are also obtained by means of calculations of total energy as a function of lattice parameters. The bulk structural parameters are sensitive to the choice of exchange and correlation approximation. The essential features of the band structure and density of states of PbSe and PbTe are reproduced by our calculations and agree quite well with available experimental results. The position of the minimum energy gap is correctly predicted, although the value of the gap is as usual, underestimated by the local density approximation with respect to the experimental data. This gap value is improved by the inclusion of the generalized gradient approximation. Also, we have calculated the real [E1(W)] and imaginary [E2(W)] parts of E(W) for both compounds, in the framework of the LDA scheme for exchange and correlation. The inclusion of spin-orbit coupling leads to a richer structure in both E1(W) and E2(W). The agreement with experimental results is satisfactory.
Fil: Albanesi, Eduardo Aldo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Desarrollo Tecnológico para la Industria Química. Universidad Nacional del Litoral. Instituto de Desarrollo Tecnológico para la Industria Química; Argentina
Fil: Okoye, C.. University of Nigeria; Nigeria
Fil: Rodriguez, C.. Universidad Nacional de La Plata; Argentina
Fil: Peltzer y Blanca, Eitel Leopoldo. Universidad Nacional de La Plata; Argentina
description The electronic structure and frequency dependent dielectric function E(E) of rocksalt semiconductors PbSe and PbTe are investigated using the local density approximation (LDA) and the generalized gradient approximation as two different exchange and correlation approximations, within the full-potential linearized augmented plane-wave approach. Spin-orbit coupling has been incorporated in the study. The results are presented and compared with other recent calculations and experimental data. Structural properties are also obtained by means of calculations of total energy as a function of lattice parameters. The bulk structural parameters are sensitive to the choice of exchange and correlation approximation. The essential features of the band structure and density of states of PbSe and PbTe are reproduced by our calculations and agree quite well with available experimental results. The position of the minimum energy gap is correctly predicted, although the value of the gap is as usual, underestimated by the local density approximation with respect to the experimental data. This gap value is improved by the inclusion of the generalized gradient approximation. Also, we have calculated the real [E1(W)] and imaginary [E2(W)] parts of E(W) for both compounds, in the framework of the LDA scheme for exchange and correlation. The inclusion of spin-orbit coupling leads to a richer structure in both E1(W) and E2(W). The agreement with experimental results is satisfactory.
publishDate 2000
dc.date.none.fl_str_mv 2000-06
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/11336/27700
Albanesi, Eduardo Aldo; Okoye, C.; Rodriguez, C.; Peltzer y Blanca, Eitel Leopoldo; Electronic structure, structural properties, and dielectric functions of IV-VI semiconductors: PbSe and PbTe; APS Physics; Physical Review B; 61; 24; 6-2000; 16589-16595
0163-1829
CONICET Digital
CONICET
url http://hdl.handle.net/11336/27700
identifier_str_mv Albanesi, Eduardo Aldo; Okoye, C.; Rodriguez, C.; Peltzer y Blanca, Eitel Leopoldo; Electronic structure, structural properties, and dielectric functions of IV-VI semiconductors: PbSe and PbTe; APS Physics; Physical Review B; 61; 24; 6-2000; 16589-16595
0163-1829
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevB.61.16589
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
dc.publisher.none.fl_str_mv APS Physics
publisher.none.fl_str_mv APS Physics
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_ 1846782615645847552
score 12.982451

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