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    First-principles study of spin-polarized electronic band structures in ferromagnetic Zn1-xTMxS (TM = Fe, Co and Ni)

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    Type
    Article
    Authors
    Saeed, Yasir cc
    Nazir, Safdar
    Reshak, A. H.
    Shaukat, Ali
    KAUST Department
    Material Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2010-10
    Permanent link to this record
    http://hdl.handle.net/10754/561543
    
    Metadata
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    Abstract
    We 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.
    Citation
    Saeed, 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
    Sponsors
    For 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.
    Publisher
    Elsevier BV
    Journal
    Journal of Alloys and Compounds
    DOI
    10.1016/j.jallcom.2010.08.079
    ae974a485f413a2113503eed53cd6c53
    10.1016/j.jallcom.2010.08.079
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Material Science and Engineering Program

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