Please use this identifier to cite or link to this item: https://hdl.handle.net/10316/42338
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dc.contributor.authorSilva, E. Lora da-
dc.contributor.authorMarinopoulos, A. G.-
dc.contributor.authorVieira, R. B. L.-
dc.contributor.authorVilão, R. C.-
dc.contributor.authorAlberto, H. V.-
dc.contributor.authorGil, J. M.-
dc.contributor.authorLichti, R. L.-
dc.contributor.authorMengyan, P. W.-
dc.contributor.authorBaker, B. B.-
dc.date.accessioned2017-07-13T22:46:08Z-
dc.date.available2017-07-13T22:46:08Z-
dc.date.issued2016-07-07-
dc.identifier.urihttps://hdl.handle.net/10316/42338-
dc.description.abstractThe electronic structure of hydrogen impurity in Lu2O3 was studied by first-principles calculations and muonium spectroscopy. The computational scheme was based on two methods: first, a semi-local functional of conventional density-functional theory (DFT) and secondly a DFT+U approach which accounts for the on-site correlation of the 4f electrons via an effective Hubbardtype interaction. Three different types of stable configurations were found for hydrogen depending upon its charge state. In its negatively-charged and neutral states, hydrogen favors interstitial configurations residing either at the unoccupied sites of the oxygen sublattice or at the empty cube centers surrounded by the lanthanide ions. In contrast, the positively-charged state stabilized only as a bond configuration, where hydrogen binds to oxygen ions. Overall, the results between the two methods agree in the ordering of the formation energies of the different impurity configurations, though within DFT+U the charge-transition (electrical) levels are found at Fermi-level positions with higher energies. Both methods predict that hydrogen is an amphoteric defect in Lu2O3 if the lowest-energy configurations are used to obtain the charge-transition, thermodynamic levels. The calculations of hyperfine constants for the neutral interstitial configurations show a predominantly isotropic hyperfine interaction with two distinct values of 926 and 1061 MHz for the Fermi-contact term originating from the two corresponding interstitial positions of hydrogen in the lattice. These high values are consistent with the muonium spectroscopy measurements which also reveal a strongly isotropic hyperfine signature for the neutral muonium fraction with a magnitude slightly larger (1130 MHz) from the ab-initio results (after scaling with the magnetic moments of the respective nuclei).pt
dc.language.isoengpt
dc.publisherAmerican Physical Society.pt
dc.relationPEst-OE/FIS/UI0036/2014pt
dc.relationinfo:eu-repo/grantAgreement/FCT/5876-PPCDTI/102722/PTpt
dc.relationinfo:eu-repo/grantAgreement/FCT/SFRH/SFRH/BD/87343/2012/PTpt
dc.rightsopenAccesspt
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/pt
dc.titleElectronic structure of interstitial hydrogen in lutetium oxide from DFT + U calculations and comparison study with μ SRpt
dc.typearticlepor
degois.publication.firstPage1pt
degois.publication.lastPage13pt
degois.publication.issue1pt
degois.publication.titlePhysical Review Bpt
dc.relation.publisherversionhttps://journals.aps.org/prb/abstract/10.1103/PhysRevB.94.014104pt
dc.peerreviewedyespt
dc.identifier.doi10.1103/PhysRevB.94.014104pt
degois.publication.volume94pt
dc.date.embargo2016-07-07*
uc.date.periodoEmbargo0pt
uc.controloAutoridadeSim-
item.languageiso639-1en-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.openairetypearticle-
item.fulltextCom Texto completo-
item.grantfulltextopen-
item.cerifentitytypePublications-
crisitem.author.deptFaculty of Sciences and Technology-
crisitem.author.deptFaculty of Sciences and Technology-
crisitem.author.parentdeptUniversity of Coimbra-
crisitem.author.parentdeptUniversity of Coimbra-
crisitem.author.researchunitCFisUC – Center for Physics of the University of Coimbra-
crisitem.author.researchunitCFisUC – Center for Physics of the University of Coimbra-
crisitem.author.researchunitCFisUC – Center for Physics of the University of Coimbra-
crisitem.author.orcid0000-0002-1951-4832-
crisitem.author.orcid0000-0003-2500-9389-
crisitem.author.orcid0000-0003-2750-8923-
crisitem.author.orcid0000-0002-0139-1993-
crisitem.author.orcid0000-0002-5953-8249-
Appears in Collections:FCTUC Física - Artigos em Revistas Internacionais
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