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dc.contributor.authorSaeed, Y.
dc.contributor.authorNazir, S.
dc.contributor.authorAli H. Reshak, Al-Jaary
dc.contributor.authorShaukat, A.
dc.date.accessioned2010-11-16T02:35:45Z
dc.date.available2010-11-16T02:35:45Z
dc.date.issued2010-10-22
dc.identifier.citationJournal of Alloys and Compounds, vol. 508(2), 22 October 2010, pages 245-250en_US
dc.identifier.issn0925-8388
dc.identifier.urihttp://www.sciencedirect.com/science?_ob=MImg&_imagekey=B6TWY-50XCY14-2-H&_cdi=5575&_user=1659113&_pii=S0925838810020992&_origin=search&_coverDate=10%2F22%2F2010&_sk=994919997&view=c&wchp=dGLzVtz-zSkzV&md5=4c31b897c3d8b529586e3b6c3d57486e&ie=/sdarticle.pdf
dc.identifier.urihttp://dspace.unimap.edu.my/123456789/10228
dc.descriptionLink to publisher’s homepage at http://www.elsevier.com/en_US
dc.description.abstractWe report a first-principles study of structural, electronic and magnetic properties of crystalline alloys Zn1-x TMx S (TM = Fe, Co and Ni) at x = 0.25. Structural properties are computed from the total ground state energy convergence and it is found that the cohesive energies of Zn1-x TMx S are greater than that of zincblende ZnS. We also study the spin-polarized electronic band structures, total and partial density of states and the effect of TM 3d states. Our results exhibit that Zn0.75Fe0.25S, Zn0.75Co0.25S and Zn0.75Ni0.25S are half-metallic ferromagnetic with a magnetic moment of 4μB, 3μB and 2μB, respectively. Furthermore, we calculate the TM 3d spin-exchange-splitting energies 1x (d), 1x (x-d), exchange constants N0 α and N0 β, crystal field splitting (1 Ecryst ≡ Et2 g - Eeg), and find that p-d hybridization reduces the local magnetic moment of TM from its free space charge value. Moreover, robustness of Zn1-x TMx S with respect to the variation of lattice constants is also discussed.en_US
dc.language.isoenen_US
dc.publisherElsevier B. V.en_US
dc.subjectElectronic and magnetic propertiesen_US
dc.subjectFPLAPWen_US
dc.subjectHalf-metallic ferromagnetismen_US
dc.subjectStructuralen_US
dc.titleFirst-principles study of spin-polarized electronic band structures in ferromagnetic Zn1-xTMxS (TM = Fe, Co and Ni)en_US
dc.typeArticleen_US


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