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Title: | First-principles study of spin-polarized electronic band structures in ferromagnetic Zn1-xTMxS (TM = Fe, Co and Ni) |
Authors: | Saeed, Y. Nazir, S. Ali H. Reshak, Al-Jaary Shaukat, A. |
Keywords: | Electronic and magnetic properties FPLAPW Half-metallic ferromagnetism Structural |
Issue Date: | 22-Oct-2010 |
Publisher: | Elsevier B. V. |
Citation: | Journal of Alloys and Compounds, vol. 508(2), 22 October 2010, pages 245-250 |
Abstract: | We 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. |
Description: | Link to publisher’s homepage at http://www.elsevier.com/ |
URI: | http://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 http://dspace.unimap.edu.my/123456789/10228 |
ISSN: | 0925-8388 |
Appears in Collections: | School of Microelectronic Engineering (Articles) |
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