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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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Main Authors: Saeed, Y., Nazir, S., Ali H. Reshak, Al-Jaary, Shaukat, A.
Format: Article
Language:English
Published: Elsevier B. V. 2010
Subjects:
Electronic and magnetic properties
FPLAPW
Half-metallic ferromagnetism
Structural
Online Access:http://dspace.unimap.edu.my/xmlui/handle/123456789/10228
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spelling my.unimap-102282010-11-16T02:35:45Z First-principles study of spin-polarized electronic band structures in ferromagnetic Zn1-xTMxS (TM = Fe, Co and Ni) Saeed, Y. Nazir, S. Ali H. Reshak, Al-Jaary Shaukat, A. Electronic and magnetic properties FPLAPW Half-metallic ferromagnetism Structural Link to publisher’s homepage at http://www.elsevier.com/ 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. 2010-11-16T02:35:45Z 2010-11-16T02:35:45Z 2010-10-22 Article Journal of Alloys and Compounds, vol. 508(2), 22 October 2010, pages 245-250 0925-8388 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://hdl.handle.net/123456789/10228 en Elsevier B. V.
institution Universiti Malaysia Perlis
building UniMAP Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Malaysia Perlis
content_source UniMAP Library Digital Repository
url_provider http://dspace.unimap.edu.my/
language English
topic Electronic and magnetic properties
FPLAPW
Half-metallic ferromagnetism
Structural
spellingShingle Electronic and magnetic properties
FPLAPW
Half-metallic ferromagnetism
Structural
Saeed, Y.
Nazir, S.
Ali H. Reshak, Al-Jaary
Shaukat, A.
First-principles study of spin-polarized electronic band structures in ferromagnetic Zn1-xTMxS (TM = Fe, Co and Ni)
description Link to publisher’s homepage at http://www.elsevier.com/
format Article
author Saeed, Y.
Nazir, S.
Ali H. Reshak, Al-Jaary
Shaukat, A.
author_facet Saeed, Y.
Nazir, S.
Ali H. Reshak, Al-Jaary
Shaukat, A.
author_sort Saeed, Y.
title First-principles study of spin-polarized electronic band structures in ferromagnetic Zn1-xTMxS (TM = Fe, Co and Ni)
title_short First-principles study of spin-polarized electronic band structures in ferromagnetic Zn1-xTMxS (TM = Fe, Co and Ni)
title_full First-principles study of spin-polarized electronic band structures in ferromagnetic Zn1-xTMxS (TM = Fe, Co and Ni)
title_fullStr First-principles study of spin-polarized electronic band structures in ferromagnetic Zn1-xTMxS (TM = Fe, Co and Ni)
title_full_unstemmed First-principles study of spin-polarized electronic band structures in ferromagnetic Zn1-xTMxS (TM = Fe, Co and Ni)
title_sort first-principles study of spin-polarized electronic band structures in ferromagnetic zn1-xtmxs (tm = fe, co and ni)
publisher Elsevier B. V.
publishDate 2010
url http://dspace.unimap.edu.my/xmlui/handle/123456789/10228
_version_ 1643789792184369152
score 13.222552

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