A first principle hybrid functional calculation of TmGe 3+-VGe defect complexes in germanium

dc.contributor.authorIgumbor, Emmanuel
dc.contributor.authorMapasha, Refilwe Edwin
dc.contributor.authorAndrew, Richard Charles
dc.contributor.authorMeyer, Walter Ernst
dc.date.accessioned2016-08-19T11:51:01Z
dc.date.available2016-08-19T11:51:01Z
dc.date.issued2016-09
dc.description.abstractBy means of density functional theory (DFT), using the screened Heyd, Scuseria, and Ernzerhof (HSE06) hybrid functional we present results of the Tm3+Ge-VGe defect complexes in germanium (Ge). The formation energies of the rst (fnn), second (snn), third (tnn) and fourth (ftnn) nearest neighbour con gurations of Tm3+Ge-VGe were examined. The charge state transition levels for all these con gurations were examined as well. The Tm3+Ge-VGe complexes were found to have a positive binding energies for the neutral charge state in the fnn and ftnn con gurations. The thermodynamic transition levels revealed that the Tm3+Ge-VGe induced shallow levels in the band gap for the fnn, tnn and ftnn con gurations and deep level for the tnn con guration.The snn con guration showed no charge state transition level, the -2 charge state was stable for all Fermi energies in the band gap . The Tm3+Ge-VGe displayed evidence of a single donor level (+1=0) and an acceptor level (-1=-2) within the band gap. Charge state controlled metastability was exhibited by the Tm3+Ge-VGe.en_ZA
dc.description.departmentPhysicsen_ZA
dc.description.librarianhb2016en_ZA
dc.description.sponsorshipThe National Research foundation (NRF) of South Africa (Grant specific unique reference number (UID) 78838).en_ZA
dc.description.urihttp://www.journals.elsevier.com/computational-condensed-matter/en_ZA
dc.identifier.citationIgumbor, E, Mapasha, RE, Andrew, R & Meyer, WE 2016, 'A first principle hybrid functional calculation of TmGe 3+-VGe defect complexes in germanium', Computational Condensed Matter, vol. 8, pp. 31-35.en_ZA
dc.identifier.issn2352-2143
dc.identifier.other10.1016/j.cocom.2016.07.003
dc.identifier.other10.1016/j.cocom.2016.07.003
dc.identifier.urihttp://hdl.handle.net/2263/56418
dc.language.isoenen_ZA
dc.publisherElsevieren_ZA
dc.rights© 2016 Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).en_ZA
dc.subjectDefectsen_ZA
dc.subjectCharge stateen_ZA
dc.subjectFormation energyen_ZA
dc.subjectRare earthen_ZA
dc.subjectDensity functional theory (DFT)en_ZA
dc.subjectHeyd, Scuseria, and Ernzerhof (HSE06)en_ZA
dc.titleA first principle hybrid functional calculation of TmGe 3+-VGe defect complexes in germaniumen_ZA
dc.typeArticleen_ZA

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