Thermodynamic and electronic study of Ga-1 _ xMnxN films. A theoretical study

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dc.contributor.authorGomes, M. C. [UNESP]
dc.contributor.authorLeite, D. M. G. [UNESP]
dc.contributor.authorSambrano, J. R. [UNESP]
dc.contributor.authorDias da Silva, J. H. [UNESP]
dc.contributor.authorde Souza, A. R. [UNESP]
dc.contributor.authorBeltran, A.
dc.contributor.institutionUniv Jaume 1
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.date.accessioned2014-05-20T13:26:35Z
dc.date.available2014-05-20T13:26:35Z
dc.date.issued2011-08-01
dc.description.abstractPeriodic slab calculations based on density functional theory were performed at the B3LYP level to gain insight into the surfaces of wurtzite GaN nanostructures. The (10 (1) over bar0) and (11 (2) over bar0) GaN surfaces are the most thermodynamically stable surfaces, the energy of the former being slightly smaller than that of the latter. The thermodynamic stability associated with the equilibrium shape of nanowires was determined using the calculated values.Doping with Mn further decreases the surface energy of (10 (1) over bar0) and (11 (2) over bar0). The minimum surface energy of Ga-1 _ xMnxN (0.04 <= x <= 0.17) is found at x similar to 0.08, for (10 (1) over bar0) and (11 (2) over bar0) slab models. Substitution of Ga with Mn in different positions relative to the surface shows that the total energy increases as the Mn atoms move from the surface layer to the interior sites of the slabs. Mn doping is also responsible for decreases in the band gap energy: the minimum calculated band gap in the Ga-1_xMnxN (slab was found at x similar to 0.17, whereas the (11 (2) over bar0) surface presented the corresponding minimum at x similar to 0.04. The magnetic associated with Mn were observed to increase as the ion positions moved closer to the serfaces. (C) 2011 Elsevier B.V. All rights reserved.en
dc.description.affiliationUniv Jaume 1, Dept Quim Fis & Analit, Castellon de La Plana, Spain
dc.description.affiliationUniv Estadual Paulista UNESP Bauru, Inst Fed Mato Grosso Caceres, Jaboticabal, SP, Brazil
dc.description.affiliationUniv Estadual Paulista UNESP Bauru, Grp Modelagem & Simulacao Mol, Jaboticabal, SP, Brazil
dc.description.affiliationUniv Estadual Paulista UNESP Bauru, Grp Mat Avancados, Jaboticabal, SP, Brazil
dc.description.affiliationUnespUniv Estadual Paulista UNESP Bauru, Inst Fed Mato Grosso Caceres, Jaboticabal, SP, Brazil
dc.description.affiliationUnespUniv Estadual Paulista UNESP Bauru, Grp Modelagem & Simulacao Mol, Jaboticabal, SP, Brazil
dc.description.affiliationUnespUniv Estadual Paulista UNESP Bauru, Grp Mat Avancados, Jaboticabal, SP, Brazil
dc.description.sponsorshipSpanish Fundacio Bancaixa
dc.description.sponsorshipFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.description.sponsorshipDepartament de Quimica Fisica I Analitica of Universitat Jaume I
dc.description.sponsorshipFundação de Amparo à Pesquisa do Estado de Mato Grosso (FAPEMAT)
dc.description.sponsorshipIdSpanish Fundacio Bancaixa: P1-1A2009-08
dc.description.sponsorshipIdFAPESP: 05/02249-0
dc.description.sponsorshipIdFAPEMAT agency: 24787/2008
dc.format.extent1431-1437
dc.identifierhttp://dx.doi.org/10.1016/j.susc.2011.05.007
dc.identifier.citationSurface Science. Amsterdam: Elsevier B.V., v. 605, n. 15-16, p. 1431-1437, 2011.
dc.identifier.doi10.1016/j.susc.2011.05.007
dc.identifier.issn0039-6028
dc.identifier.urihttp://hdl.handle.net/11449/8591
dc.identifier.wosWOS:000293671000017
dc.language.isoeng
dc.publisherElsevier B.V.
dc.relation.ispartofSurface Science
dc.relation.ispartofjcr1.997
dc.relation.ispartofsjr0,810
dc.rights.accessRightsAcesso restrito
dc.sourceWeb of Science
dc.subjectFirst principles calculationsen
dc.subjectGaMnNen
dc.subjectDensity functional theoryen
dc.titleThermodynamic and electronic study of Ga-1 _ xMnxN films. A theoretical studyen
dc.typeArtigo
dcterms.licensehttp://www.elsevier.com/about/open-access/open-access-policies/article-posting-policy
dcterms.rightsHolderElsevier B.V.
unesp.author.orcid0000-0001-9665-5527[6]
unesp.author.orcid0000-0002-5217-7145[3]
unesp.author.orcid0000-0003-0969-6481[4]

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