1. Repositório Institucional da UFMG
  2. Publicações Científicas e Culturais
  3. Artigo de Periódico
Please use this identifier to cite or link to this item: http://hdl.handle.net/1843/62216
Full metadata record
DC FieldValueLanguage
dc.creatorOrlando José Silveira Júniorpt_BR
dc.creatorHelio Chachampt_BR
dc.date.accessioned2024-01-01T12:26:12Z-
dc.date.available2024-01-01T12:26:12Z-
dc.date.issued2017-
dc.citation.volume29pt_BR
dc.citation.issue9pt_BR
dc.citation.spage1pt_BR
dc.citation.epage6pt_BR
dc.identifier.doihttps://doi.org/10.1088/1361-648X/aa530ept_BR
dc.identifier.issn1361-648Xpt_BR
dc.identifier.urihttp://hdl.handle.net/1843/62216-
dc.description.resumoWe investigate, through first-principles calculations, the electronic band structure—including the spin–orbit coupling—of single-layer M3(THT)2 metal-organic frameworks, where M  =  Ni, Pt, Cu and Au, and THT is the 1,2,5,6,9,10-triphenylenehexathiol molecule. This MOF family contains, in its electronic structure, spin–orbit gaps that could allow their use in quantum spin Hall effect devices. We find that the partial inclusion of exact exchange in the calculations (beyond a semi-local exchange-correlation level) leads to quantitative, and even qualitative, modifications of the electronic structure of Ni3(THT)2 and Pt3(THT)2 relative to calculations at semi-local exchange-correlation level: upon inclusion of exact exchange, the predicted fundamental band gap of these semiconductor materials increases to more than twice, and the predicted spin–orbit gaps change by as much as 44%. Even the qualitative description of the valence bands of these materials changes upon inclusion of exact exchange. We also find that the magnitudes of the spin–orbit gaps are not monotonic with the atomic number of the metal atom.pt_BR
dc.description.sponsorshipCNPq - Conselho Nacional de Desenvolvimento Científico e Tecnológicopt_BR
dc.description.sponsorshipFAPEMIG - Fundação de Amparo à Pesquisa do Estado de Minas Geraispt_BR
dc.description.sponsorshipCAPES - Coordenação de Aperfeiçoamento de Pessoal de Nível Superiorpt_BR
dc.description.sponsorshipINCT – Instituto nacional de ciência e tecnologia (Antigo Instituto do Milênio)pt_BR
dc.languageengpt_BR
dc.publisherUniversidade Federal de Minas Geraispt_BR
dc.publisher.countryBrasilpt_BR
dc.publisher.departmentICX - DEPARTAMENTO DE FÍSICApt_BR
dc.publisher.initialsUFMGpt_BR
dc.relation.ispartofJournal of Physics: Condensed Matter-
dc.rightsAcesso Restritopt_BR
dc.subjectBand structurept_BR
dc.subjectSpin–orbit couplingpt_BR
dc.subjectMetal-organic frameworkspt_BR
dc.subjectDirac conept_BR
dc.subject.otherPropriedades eletrônicaspt_BR
dc.subject.otherSemicondutorespt_BR
dc.titleElectronic and spin–orbit properties of the kagome MOF family M3(1,2,5,6,9, 10-triphenylenehexathiol)2 (M  =  Ni, Pt, Cu and Au)pt_BR
dc.typeArtigo de Periódicopt_BR
dc.url.externahttps://iopscience.iop.org/article/10.1088/1361-648X/aa530ept_BR
dc.identifier.orcidhttps://orcid.org/0000-0002-0403-9485pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0001-5041-9094pt_BR
Appears in Collections:Artigo de Periódico

Files in This Item:
There are no files associated with this item.
Show simple item record


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.