Virtual half-metallicity at the CoS2/FeS2 interface induced by strain

Handle URI:
http://hdl.handle.net/10754/562483
Title:
Virtual half-metallicity at the CoS2/FeS2 interface induced by strain
Authors:
Nazir, Safdar; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
Abstract:
Spin polarized ab initio calculations based on density functional theory are performed to investigate the electronic and magnetic properties of the interface between the ferromagnetic metal CoS2 and the nonmagnetic semiconductor FeS2. Relaxation of the interface structure is taken into account by atomic force minimization. We find that both Co and Fe are close to half-metallicity at the interface. Tensile strain is shown to strongly enhance the spin polarization so that a virtually half-metallic interface can be achieved, for comparably moderate strain. © 2012 The Royal Society of Chemistry.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Computational Physics and Materials Science (CPMS)
Publisher:
Royal Society of Chemistry (RSC)
Journal:
RSC Advances
Issue Date:
2013
DOI:
10.1039/c3ra22184a
Type:
Article
ISSN:
20462069
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Computational Physics and Materials Science (CPMS)

Full metadata record

DC FieldValue Language
dc.contributor.authorNazir, Safdaren
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2015-08-03T10:39:47Zen
dc.date.available2015-08-03T10:39:47Zen
dc.date.issued2013en
dc.identifier.issn20462069en
dc.identifier.doi10.1039/c3ra22184aen
dc.identifier.urihttp://hdl.handle.net/10754/562483en
dc.description.abstractSpin polarized ab initio calculations based on density functional theory are performed to investigate the electronic and magnetic properties of the interface between the ferromagnetic metal CoS2 and the nonmagnetic semiconductor FeS2. Relaxation of the interface structure is taken into account by atomic force minimization. We find that both Co and Fe are close to half-metallicity at the interface. Tensile strain is shown to strongly enhance the spin polarization so that a virtually half-metallic interface can be achieved, for comparably moderate strain. © 2012 The Royal Society of Chemistry.en
dc.publisherRoyal Society of Chemistry (RSC)en
dc.titleVirtual half-metallicity at the CoS2/FeS2 interface induced by strainen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentMaterials Science and Engineering Programen
dc.contributor.departmentComputational Physics and Materials Science (CPMS)en
dc.identifier.journalRSC Advancesen
kaust.authorNazir, Safdaren
kaust.authorSchwingenschlögl, Udoen
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