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dc.contributor.authorZhang, Zhenkui
dc.contributor.authorSchwingenschlögl, Udo
dc.contributor.authorRoqan, Iman S.
dc.date.accessioned2015-08-03T11:44:06Z
dc.date.available2015-08-03T11:44:06Z
dc.date.issued2014
dc.identifier.issn20462069
dc.identifier.doi10.1039/c4ra06237j
dc.identifier.urihttp://hdl.handle.net/10754/563250
dc.description.abstractWe examine the effects of several intrinsic defects on the magnetic behavior of ZnS nanostructures using hybrid density functional theory to gain insights into d0 ferromagnetism. Previous studies have predicted that the magnetism is due to a coupling between partially filled defect states. By taking into account the electronic correlations, we find an additional splitting of the defect states in Zn vacancies and thus the possibility of gaining energy by preferential filling of hole states, establishing ferromagnetism between spin polarized S 3p holes. We demonstrate a crucial role of neutral S vacancies in promoting ferromagnetism between positively charged S vacancies. S dangling bonds on the nanoparticle surface also induce ferromagnetism. This journal is
dc.publisherRoyal Society of Chemistry (RSC)
dc.titlePossible mechanism for d0 ferromagnetism mediated by intrinsic defects
dc.typeArticle
dc.contributor.departmentComputational Physics and Materials Science (CPMS)
dc.contributor.departmentMaterial Science and Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.contributor.departmentSemiconductor and Material Spectroscopy (SMS) Laboratory
dc.identifier.journalRSC Adv.
kaust.personZhang, Zhenkui
kaust.personSchwingenschlögl, Udo
kaust.personRoqan, Iman S.


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