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

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-potenti...

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Detalhes bibliográficos
Autores: Albanesi, Eduardo Aldo, Okoye, C., Rodríguez, Carlos Osvaldo, Peltzer y Blancá, Eitel Leopoldo
Formato: artículo
Estado:Versión publicada
Fecha de publicación:2000
País:Argentina
Recursos:Universidad Nacional de La Plata
Repositorio:SEDICI (UNLP)
Idioma:inglés
OAI Identifier:oai:sedici.unlp.edu.ar:10915/100356
Acesso em linha:http://sedici.unlp.edu.ar/handle/10915/100356
Access Level:acceso abierto
Palavra-chave:Física
Electronic structure
Structural properties
PbSe
PbTe
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spelling Electronic structure, structural properties, and dielectric functions of IV-VI semiconductors: PbSe and PbTeAlbanesi, Eduardo AldoOkoye, C.Rodríguez, Carlos OsvaldoPeltzer y Blancá, Eitel LeopoldoFísicaElectronic structureStructural propertiesPbSePbTeThe 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.Instituto de Física de Líquidos y Sistemas Biológicos2000-06info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf16589-16595http://sedici.unlp.edu.ar/handle/10915/100356enginfo:eu-repo/semantics/altIdentifier/url/https://ri.conicet.gov.ar/11336/27700info:eu-repo/semantics/altIdentifier/issn/0163-1829info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevB.61.16589info:eu-repo/semantics/altIdentifier/hdl/11336/27700info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-sa/4.0/Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2024-05-08T12:59:02Zoai:sedici.unlp.edu.ar:10915/100356Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292024-05-08 12:59:02.347SEDICI (UNLP) - Universidad Nacional de La Platafalse
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
Física
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.
Rodríguez, Carlos Osvaldo
Peltzer y Blancá, Eitel Leopoldo
author Albanesi, Eduardo Aldo
author_facet Albanesi, Eduardo Aldo
Okoye, C.
Rodríguez, Carlos Osvaldo
Peltzer y Blancá, Eitel Leopoldo
author_role author
author2 Okoye, C.
Rodríguez, Carlos Osvaldo
Peltzer y Blancá, Eitel Leopoldo
author2_role author
author
author
dc.subject.none.fl_str_mv Física
Electronic structure
Structural properties
PbSe
PbTe
topic Física
Electronic structure
Structural properties
PbSe
PbTe
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
Articulo
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://sedici.unlp.edu.ar/handle/10915/100356
url http://sedici.unlp.edu.ar/handle/10915/100356
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://ri.conicet.gov.ar/11336/27700
info:eu-repo/semantics/altIdentifier/issn/0163-1829
info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevB.61.16589
info:eu-repo/semantics/altIdentifier/hdl/11336/27700
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by-nc-sa/4.0/
Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by-nc-sa/4.0/
Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
dc.format.none.fl_str_mv application/pdf
16589-16595
dc.source.none.fl_str_mv reponame:SEDICI (UNLP)
instname:Universidad Nacional de La Plata
instacron:UNLP
instname_str Universidad Nacional de La Plata
instacron_str UNLP
institution UNLP
reponame_str SEDICI (UNLP)
collection SEDICI (UNLP)
repository.name.fl_str_mv SEDICI (UNLP) - Universidad Nacional de La Plata
repository.mail.fl_str_mv alira@sedici.unlp.edu.ar
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score 15.812429

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