Six low-strain zinc-blende half metals: An ab initio investigation

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dc.citation.epage2244207en_US
dc.citation.issueNumber22en_US
dc.citation.spage2244201en_US
dc.citation.volumeNumber67en_US
dc.contributor.authorPask J.E.en_US
dc.contributor.authorYang L.H.en_US
dc.contributor.authorFong, C.Y.en_US
dc.contributor.authorPickett W.E.en_US
dc.contributor.authorDag, S.en_US
dc.date.accessioned2016-02-08T10:29:54Z
dc.date.available2016-02-08T10:29:54Z
dc.date.issued2003en_US
dc.departmentDepartment of Physicsen_US
dc.description.abstractA class of spintronic materials, the zinc-blende (ZB) half metals, has recently been synthesized in thin-film form. We apply all-electron and pseudopotential ab initio methods to investigate the electronic and structural properties of ZB Mn and Cr pnictides and carbides, and find six compounds to be half metallic at or near their respective equilibrium lattice constants, making them excellent candidates for growth at low strain. Based on these findings, we further propose substrates on which the growth may be accomplished with minimum strain. Our findings are supported by the recent successful synthesis of ZB CrAs on GaAs and ZB CrSb on GaSb, where our predicted equilibrium lattice constants are within 0.5% of the lattice constants of the substrates on which the growth was accomplished. We confirm previous theoretical results for ZB MnAs, but find ZB MnSb to be half metallic at its equilibrium lattice constant, whereas previous work has found it to be only nearly so. We report here two low-strain half metallic ZB compounds, CrP and MnC, and suggest appropriate substrates for each. Unlike the other five compounds, we predict ZB MnC to become/remain half metallic with compression rather than expansion, and to exhibit metallicity in the minority-rather than majority-spin channel. These fundamentally different properties of MnC can be connected to substantially greater p-d hybridization and d-d overlap, and correspondingly larger bonding-antibonding splitting and smaller exchange splitting. We examine the relative stability of each of the six ZB compounds against NiAs and MnP structures, and find stabilities for the compounds not yet grown comparable to those already grown.en_US
dc.identifier.issn1631829
dc.identifier.urihttp://hdl.handle.net/11693/24471
dc.language.isoEnglishen_US
dc.source.titlePhysical Review B - Condensed Matter and Materials Physicsen_US
dc.subjectantimony derivativeen_US
dc.subjectarsenic derivativeen_US
dc.subjectcarbonen_US
dc.subjectchromium derivativeen_US
dc.subjectgalliumen_US
dc.subjectmanganese derivativeen_US
dc.subjectmetalen_US
dc.subjectnickelen_US
dc.subjectphosphorusen_US
dc.subjectzincen_US
dc.subjectab initio calculationen_US
dc.subjectarticleen_US
dc.subjectcalculationen_US
dc.subjectenergyen_US
dc.subjectmagnetic fielden_US
dc.subjectmaterialsen_US
dc.subjectmathematical analysisen_US
dc.subjectsemiconductoren_US
dc.titleSix low-strain zinc-blende half metals: An ab initio investigationen_US
dc.typeArticleen_US

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