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dc.contributor.authorSaeed, Yasir
dc.contributor.authorNazir, Safdar
dc.contributor.authorReshak, A. H.
dc.contributor.authorShaukat, Ali
dc.date.accessioned2015-08-02T09:13:51Z
dc.date.available2015-08-02T09:13:51Z
dc.date.issued2010-10
dc.identifier.citationSaeed, Y., Nazir, S., Reshak, A. H., & Shaukat, A. (2010). First-principles study of spin-polarized electronic band structures in ferromagnetic Zn1−xTMxS (TM=Fe, Co and Ni). Journal of Alloys and Compounds, 508(2), 245–250. doi:10.1016/j.jallcom.2010.08.079
dc.identifier.issn09258388
dc.identifier.doi10.1016/j.jallcom.2010.08.079
dc.identifier.urihttp://hdl.handle.net/10754/561543
dc.description.abstractWe report a first-principles study of structural, electronic and magnetic properties of crystalline alloys Zn1-xTMxS (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 Zn 1-xTMxS 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 Zn 0.75Fe0.25S, 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 Δx (d), Δx (x-d), exchange constants N0α and N0β, crystal field splitting (ΔEcrystEt2g-Eeg), and find that p-d hybridization reduces the local magnetic moment of TM from its free space charge value. Moreover, robustness of Zn1-xTMxS with respect to the variation of lattice constants is also discussed. © 2010 Elsevier B.V. All rights reserved.
dc.description.sponsorshipFor A. H. Reshak and Y. Saeed the work was supported from the institutional research concept of the Institute of Physical Biology, UFB (No. MSM6007665808), the Program RDI of the Czech Republic, the project CENAKVA (No. CZ.1.05/2.1.00/01.0024), grant no. 152/2010/Z of the Grant Agency of the University of South Bohemia. The Institute of Nano Electronic Engineering, University Malaysia Perlis, 01000 Kangar, Perlis, Malaysia.
dc.publisherElsevier BV
dc.subjectElectronic and magnetic properties
dc.subjectFPLAPW
dc.subjectHalf-metallic ferromagnetism
dc.subjectStructural
dc.titleFirst-principles study of spin-polarized electronic band structures in ferromagnetic Zn1-xTMxS (TM = Fe, Co and Ni)
dc.typeArticle
dc.contributor.departmentMaterial Science and Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalJournal of Alloys and Compounds
dc.contributor.institutionInstitute of Physical Biology, South Bohemia University, Nove Hrady 37333, Czech Republic
dc.contributor.institutionSchool of Microelectronic Engineering, University Malaysia Perlis (UniMAP), Kompleks Pusat Pengajian, 02600 Arau Jejawi, Perlis, Malaysia
dc.contributor.institutionDepartment of Physics, University of Sargodha, Sargodha 40100, Pakistan
kaust.personNazir, Safdar


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