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

Handle URI:
http://hdl.handle.net/10754/561543
Title:
First-principles study of spin-polarized electronic band structures in ferromagnetic Zn1-xTMxS (TM = Fe, Co and Ni)
Authors:
Saeed, Yasir; Nazir, Safdar; Reshak, A. H.; Shaukat, Ali
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.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program
Publisher:
Elsevier BV
Journal:
Journal of Alloys and Compounds
Issue Date:
Oct-2010
DOI:
10.1016/j.jallcom.2010.08.079
Type:
Article
ISSN:
09258388
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.
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program

Full metadata record

DC FieldValue Language
dc.contributor.authorSaeed, Yasiren
dc.contributor.authorNazir, Safdaren
dc.contributor.authorReshak, A. H.en
dc.contributor.authorShaukat, Alien
dc.date.accessioned2015-08-02T09:13:51Zen
dc.date.available2015-08-02T09:13:51Zen
dc.date.issued2010-10en
dc.identifier.issn09258388en
dc.identifier.doi10.1016/j.jallcom.2010.08.079en
dc.identifier.urihttp://hdl.handle.net/10754/561543en
dc.description.abstractWe 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.en
dc.description.sponsorshipFor 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.en
dc.publisherElsevier BVen
dc.subjectElectronic and magnetic propertiesen
dc.subjectFPLAPWen
dc.subjectHalf-metallic ferromagnetismen
dc.subjectStructuralen
dc.titleFirst-principles study of spin-polarized electronic band structures in ferromagnetic Zn1-xTMxS (TM = Fe, Co and Ni)en
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentMaterials Science and Engineering Programen
dc.identifier.journalJournal of Alloys and Compoundsen
dc.contributor.institutionInstitute of Physical Biology, South Bohemia University, Nove Hrady 37333, Czech Republicen
dc.contributor.institutionSchool of Microelectronic Engineering, University Malaysia Perlis (UniMAP), Kompleks Pusat Pengajian, 02600 Arau Jejawi, Perlis, Malaysiaen
dc.contributor.institutionDepartment of Physics, University of Sargodha, Sargodha 40100, Pakistanen
kaust.authorNazir, Safdaren
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