A DFT investigation of the role of oxygen vacancies on the structural, electronic and magnetic properties of ATiO3 (A = Mn, Fe, Ni) multiferroic materials
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Otros documentos de la autoría: Ribeiro, Renan; Longo, Elson; Andres, Juan; de Lazaro, Sergio Ricardo
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Título
A DFT investigation of the role of oxygen vacancies on the structural, electronic and magnetic properties of ATiO3 (A = Mn, Fe, Ni) multiferroic materialsFecha de publicación
2018Editor
Royal Society of ChemistryISSN
1463-9076; 1463-9084Cita bibliográfica
Phys. Chem. Chem. Phys., 2018, 20, 28382Tipo de documento
info:eu-repo/semantics/articleVersión de la editorial
https://pubs.rsc.org/en/content/articlelanding/2018/cp/c8cp04443k#!divAbstractVersión
info:eu-repo/semantics/acceptedVersionResumen
In order to achieve deep insight into the multiferroic behavior and electronic properties of intrinsic
oxygen vacancies in ATiO3 (A = Mn, Fe, Ni), first-principles calculations based on hybrid density
functional ... [+]
In order to achieve deep insight into the multiferroic behavior and electronic properties of intrinsic
oxygen vacancies in ATiO3 (A = Mn, Fe, Ni), first-principles calculations based on hybrid density
functional theory were carried out for bulk and non-polar (110) surface models. We found that the
formation of an oxygen vacancy is accompanied by structural and electronic disorders in the constituent
clusters of [TiO6] and [AO6] in ATiO3, that become [TiO5] and [AO5], respectively. This perturbation
contributes to the generation of intermediary energy levels in the band gap region, thus narrowing the
required excitation energy. In addition, the remaining electrons are mainly trapped in the empty
3d orbitals of the Ti cations neighboring the oxygen vacancy, generating [TiO5]
0 (3d1
) that mediates an
antiferromagnetic to ferromagnetic transition in MnTiO3 and FeTiO3 materials. In particular, MnTiO3
surfaces show exposed [TiO4]
0 species that are responsible for its half-metallic behavior. The present
work provides compelling evidence that controlling oxygen vacancies can be a valuable strategy to tailor
the multiferroic properties of ATiO3 materials. [-]
Publicado en
Phys. Chem. Chem. Phys., 2018, 20Proyecto de investigación
PrometeoII/ 2014/022, Prometeo/2016/079, ACOMP/2014/270, ACOMP/ 2015/1202, CTQ2015-65207-P, FAPESP 2013/07296-2Derechos de acceso
This journal is © the Owner Societies 2018
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