Stability of boron nitride bilayers : ground-state energies, interlayer distances, and tight-binding description

Detalhes bibliográficos
Autor(a) principal: Ribeiro, R. M.
Data de Publicação: 2011
Outros Autores: Peres, N. M. R.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: http://hdl.handle.net/1822/15808
Resumo: We have studied boron nitride monolayer and bilayer band structures. For bilayers, the ground-state energies of the different five stackings are computed using DFT in order to determine the most stable configuration. Also, the interlayer distance for the five different types of stacking in which boron-nitride bilayers can be found is determined. Using a minimal tight-binding model for the band structures of boron nitride bilayers, the hopping parameters and the on-site energies have been extracted by fitting a tight-binding empirical model to the DFT results.
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spelling Stability of boron nitride bilayers : ground-state energies, interlayer distances, and tight-binding descriptionDensity Functional TheoryTight-BindingBoron NitrideSingle LayerDouble LayerScience & TechnologyWe have studied boron nitride monolayer and bilayer band structures. For bilayers, the ground-state energies of the different five stackings are computed using DFT in order to determine the most stable configuration. Also, the interlayer distance for the five different types of stacking in which boron-nitride bilayers can be found is determined. Using a minimal tight-binding model for the band structures of boron nitride bilayers, the hopping parameters and the on-site energies have been extracted by fitting a tight-binding empirical model to the DFT results.Fundação para a Ciência e a Tecnologia (FCT),COMPETEAmerican Physical SocietyUniversidade do MinhoRibeiro, R. M.Peres, N. M. R.20112011-01-01T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/1822/15808eng1098-012110.1103/PhysRevB.83.235312http://prb.aps.org/info:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2023-07-21T12:53:51Zoai:repositorium.sdum.uminho.pt:1822/15808Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T19:53:20.155390Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse
dc.title.none.fl_str_mv Stability of boron nitride bilayers : ground-state energies, interlayer distances, and tight-binding description
title Stability of boron nitride bilayers : ground-state energies, interlayer distances, and tight-binding description
spellingShingle Stability of boron nitride bilayers : ground-state energies, interlayer distances, and tight-binding description
Ribeiro, R. M.
Density Functional Theory
Tight-Binding
Boron Nitride
Single Layer
Double Layer
Science & Technology
title_short Stability of boron nitride bilayers : ground-state energies, interlayer distances, and tight-binding description
title_full Stability of boron nitride bilayers : ground-state energies, interlayer distances, and tight-binding description
title_fullStr Stability of boron nitride bilayers : ground-state energies, interlayer distances, and tight-binding description
title_full_unstemmed Stability of boron nitride bilayers : ground-state energies, interlayer distances, and tight-binding description
title_sort Stability of boron nitride bilayers : ground-state energies, interlayer distances, and tight-binding description
author Ribeiro, R. M.
author_facet Ribeiro, R. M.
Peres, N. M. R.
author_role author
author2 Peres, N. M. R.
author2_role author
dc.contributor.none.fl_str_mv Universidade do Minho
dc.contributor.author.fl_str_mv Ribeiro, R. M.
Peres, N. M. R.
dc.subject.por.fl_str_mv Density Functional Theory
Tight-Binding
Boron Nitride
Single Layer
Double Layer
Science & Technology
topic Density Functional Theory
Tight-Binding
Boron Nitride
Single Layer
Double Layer
Science & Technology
description We have studied boron nitride monolayer and bilayer band structures. For bilayers, the ground-state energies of the different five stackings are computed using DFT in order to determine the most stable configuration. Also, the interlayer distance for the five different types of stacking in which boron-nitride bilayers can be found is determined. Using a minimal tight-binding model for the band structures of boron nitride bilayers, the hopping parameters and the on-site energies have been extracted by fitting a tight-binding empirical model to the DFT results.
publishDate 2011
dc.date.none.fl_str_mv 2011
2011-01-01T00:00:00Z
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://hdl.handle.net/1822/15808
url http://hdl.handle.net/1822/15808
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 1098-0121
10.1103/PhysRevB.83.235312
http://prb.aps.org/
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv American Physical Society
publisher.none.fl_str_mv American Physical Society
dc.source.none.fl_str_mv reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron:RCAAP
instname_str Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron_str RCAAP
institution RCAAP
reponame_str Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
collection Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
repository.name.fl_str_mv Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
repository.mail.fl_str_mv
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