Electronic band-edge properties of rock

Detalhes bibliográficos
Autor(a) principal: Dantas, Nilton Souza
Data de Publicação: 2008
Outros Autores: Silva, Antônio Ferreira da, Persson, Clas
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UFBA
Texto Completo: http://www.repositorio.ufba.br/ri/handle/ri/6254
Resumo: Acesso restrito: Texto completo. p. 1451-1460
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spelling Dantas, Nilton SouzaSilva, Antônio Ferreira daPersson, ClasDantas, Nilton SouzaSilva, Antônio Ferreira daPersson, Clas2012-06-28T18:56:02Z20080925-3467http://www.repositorio.ufba.br/ri/handle/ri/6254v. 30, n. 9Acesso restrito: Texto completo. p. 1451-1460The electronic band-edges of lead chalcogenides PbY and tin chalcogenides SnY (where Y = S, Se, and Te) are investigated by the means of a full-potential linearized augmented plane wave (FPLAPW) method and the local density approximation (LDA). All six chalcogenide binaries have similar electronic structures and density-of-states, but there are differences in the symmetry of the band-edge states at and near the Brillouin zone L-point. These differences give the characteristic composition, pressure, and temperature dependences of the energy gap in Pb1 xSnxY alloys. We find that: (1) SnY are zero-gap semiconductors Eg = 0 if the spin–orbit (SO) interaction is excluded. The reason for this is that the conduction band (CB) and the valence band (VB) cross along the Q LW line. (2) Including the SO interaction splits this crossing and creates a direct gap along the Q-line, thus away from the L symmetry point. Hence, the fundamental band gap Eg in SnY is induced by the SO interaction and the energy gap is rather small Eg 0.2–0.3 eV. At the L-point, the CB state has symmetric Lþ4 and the VB state is antisymmetric L 4 thereby the L-point pressure coefficient oEgðLÞ=op is a positive quantity. (3) PbY have a direct band gap at the L-point both when SO coupling is excluded and included. In contrast to SnY, the SO interaction decreases the gap energy in PbY. (4) Including the SO interaction, the LDA yields incorrect symmetries of the band-edge states at the L-point; the CB state has Lþ4 and the VB state has L 4 symmetry. However, a small increase of the cell volume corrects this LDA failure, producing an antisymmetric CB state and a symmetric VB state, and thereby also yields the characteristic negative pressure coefficient oEgðLÞ=op in agreement with experimental findings. (5) Although PbY and SnY have different band-edge physics at their respective equilibrium lattice constants, the change of the band-edges with respect to cell volume is qualitatively the same for all six chalcogenides. (6) Finally, in the discussion of the symmetry of the band edges, it is important to clearly state the chosen unit cell origin; a shift by (a/2,0,0) changes the labeling Lþ4 () L 4 of the irreducible representations.Submitted by JURANDI DE SOUZA SILVA (jssufba@hotmail.com) on 2012-06-28T18:56:02Z No. of bitstreams: 1 CONFIG~1....0-S0925346707002650-main.pdf: 303860 bytes, checksum: a093fdf66269801910b575defdc297ea (MD5)Made available in DSpace on 2012-06-28T18:56:02Z (GMT). No. of bitstreams: 1 CONFIG~1....0-S0925346707002650-main.pdf: 303860 bytes, checksum: a093fdf66269801910b575defdc297ea (MD5) Previous issue date: 2008http://dx.doi.org/10.1016/j.optmat.2007.09.001reponame:Repositório Institucional da UFBAinstname:Universidade Federal da Bahia (UFBA)instacron:UFBAElectronic structureLead chalcogenidesTin chalcogenidesInfrared detectors materialsBand symmetriesElectronic band-edge properties of rockOPTICAL MATERIALSinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article10000-01-01enginfo:eu-repo/semantics/openAccessORIGINALCONFIG~1....0-S0925346707002650-main.pdfCONFIG~1....0-S0925346707002650-main.pdfapplication/pdf303860https://repositorio.ufba.br/bitstream/ri/6254/1/CONFIG~1....0-S0925346707002650-main.pdfa093fdf66269801910b575defdc297eaMD51LICENSElicense.txtlicense.txttext/plain1762https://repositorio.ufba.br/bitstream/ri/6254/2/license.txt1b89a9a0548218172d7c829f87a0eab9MD52TEXTCONFIG~1....0-S0925346707002650-main.pdf.txtCONFIG~1....0-S0925346707002650-main.pdf.txtExtracted texttext/plain36582https://repositorio.ufba.br/bitstream/ri/6254/3/CONFIG~1....0-S0925346707002650-main.pdf.txtab69d8df5bf1c9a4fbf4e649dad6a49aMD53ri/62542022-07-05 14:03:48.419oai:repositorio.ufba.br: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Repositório InstitucionalPUBhttp://192.188.11.11:8080/oai/requestopendoar:19322022-07-05T17:03:48Repositório Institucional da UFBA - Universidade Federal da Bahia (UFBA)false
dc.title.pt_BR.fl_str_mv Electronic band-edge properties of rock
dc.title.alternative.pt_BR.fl_str_mv OPTICAL MATERIALS
title Electronic band-edge properties of rock
spellingShingle Electronic band-edge properties of rock
Dantas, Nilton Souza
Electronic structure
Lead chalcogenides
Tin chalcogenides
Infrared detectors materials
Band symmetries
title_short Electronic band-edge properties of rock
title_full Electronic band-edge properties of rock
title_fullStr Electronic band-edge properties of rock
title_full_unstemmed Electronic band-edge properties of rock
title_sort Electronic band-edge properties of rock
author Dantas, Nilton Souza
author_facet Dantas, Nilton Souza
Silva, Antônio Ferreira da
Persson, Clas
author_role author
author2 Silva, Antônio Ferreira da
Persson, Clas
author2_role author
author
dc.contributor.author.fl_str_mv Dantas, Nilton Souza
Silva, Antônio Ferreira da
Persson, Clas
Dantas, Nilton Souza
Silva, Antônio Ferreira da
Persson, Clas
dc.subject.por.fl_str_mv Electronic structure
Lead chalcogenides
Tin chalcogenides
Infrared detectors materials
Band symmetries
topic Electronic structure
Lead chalcogenides
Tin chalcogenides
Infrared detectors materials
Band symmetries
description Acesso restrito: Texto completo. p. 1451-1460
publishDate 2008
dc.date.issued.fl_str_mv 2008
dc.date.accessioned.fl_str_mv 2012-06-28T18:56:02Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://www.repositorio.ufba.br/ri/handle/ri/6254
dc.identifier.issn.none.fl_str_mv 0925-3467
dc.identifier.number.pt_BR.fl_str_mv v. 30, n. 9
identifier_str_mv 0925-3467
v. 30, n. 9
url http://www.repositorio.ufba.br/ri/handle/ri/6254
dc.language.iso.fl_str_mv eng
language eng
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.source.pt_BR.fl_str_mv http://dx.doi.org/10.1016/j.optmat.2007.09.001
dc.source.none.fl_str_mv reponame:Repositório Institucional da UFBA
instname:Universidade Federal da Bahia (UFBA)
instacron:UFBA
instname_str Universidade Federal da Bahia (UFBA)
instacron_str UFBA
institution UFBA
reponame_str Repositório Institucional da UFBA
collection Repositório Institucional da UFBA
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