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

Yasir Saeed, Safdar Nazir, A. H. Reshak, Ali Shaukat

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53 Scopus citations


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.
Original languageEnglish (US)
Pages (from-to)245-250
Number of pages6
JournalJournal of Alloys and Compounds
Issue number2
StatePublished - Oct 2010

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: 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.

ASJC Scopus subject areas

  • Materials Chemistry
  • Mechanics of Materials
  • Metals and Alloys
  • Mechanical Engineering


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