First-principles study of spin-polarized electronic band structures in ferromagnetic Zn1-xTMxS (TM = Fe, Co and Ni)
Type
ArticleKAUST Department
Material Science and Engineering ProgramPhysical Science and Engineering (PSE) Division
Date
2010-10Permanent link to this record
http://hdl.handle.net/10754/561543
Metadata
Show full item recordAbstract
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.2010.08.079Sponsors
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 BVJournal
Journal of Alloys and Compoundsae974a485f413a2113503eed53cd6c53
10.1016/j.jallcom.2010.08.079