Ab-initio calculations of Co-based diluted magnetic semiconductors Cd 1-xCoxX (X=S, Se, Te)

Handle URI:
http://hdl.handle.net/10754/561506
Title:
Ab-initio calculations of Co-based diluted magnetic semiconductors Cd 1-xCoxX (X=S, Se, Te)
Authors:
Saeed, Yasir; Nazir, Safdar; Shaukat, Ali; Reshak, A. H.
Abstract:
Ab-initio calculations are performed to investigate the structural, electronic and magnetic properties of spin-polarized diluted magnetic semiconductors composed of IIVI compounds Cd1-xCoxX (X=S, Se, Te) at x=0.25. From the calculated results of band structure and density of states, the half-metallic character and stability of ferromagnetic state for Cd1-xCoxS, Cd1-xCoxSe and Cd 1-xCoxTe alloys are determined. It is found that the tetrahedral crystal field gives rise to triple degeneracy t2g and double degeneracy eg. Furthermore, we predict the values of spin-exchange splitting energies Δx(d) and Δ x(p-d) and exchange constants N0α and N 0β produced by the Co 3d states. Calculated total magnetic moments and the robustness of half-metallicity of Cd1-xCo xX (X=S, Se, Te) with respect to the variation in lattice parameters are also discussed. We also extend our calculations to x=0.50, 0.75 for S compounds in order to observe the change due to increase in Co. © 2010 Elsevier B.V.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program
Publisher:
Elsevier BV
Journal:
Journal of Magnetism and Magnetic Materials
Issue Date:
Oct-2010
DOI:
10.1016/j.jmmm.2010.06.001
Type:
Article
ISSN:
03048853
Sponsors:
A.H. Reshak and Y. Saeed would like to thank for the support from the institutional research concept of the Institute of Physical Biology, UFB (no. MSM6007665808).
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.authorShaukat, Alien
dc.contributor.authorReshak, A. H.en
dc.date.accessioned2015-08-02T09:13:01Zen
dc.date.available2015-08-02T09:13:01Zen
dc.date.issued2010-10en
dc.identifier.issn03048853en
dc.identifier.doi10.1016/j.jmmm.2010.06.001en
dc.identifier.urihttp://hdl.handle.net/10754/561506en
dc.description.abstractAb-initio calculations are performed to investigate the structural, electronic and magnetic properties of spin-polarized diluted magnetic semiconductors composed of IIVI compounds Cd1-xCoxX (X=S, Se, Te) at x=0.25. From the calculated results of band structure and density of states, the half-metallic character and stability of ferromagnetic state for Cd1-xCoxS, Cd1-xCoxSe and Cd 1-xCoxTe alloys are determined. It is found that the tetrahedral crystal field gives rise to triple degeneracy t2g and double degeneracy eg. Furthermore, we predict the values of spin-exchange splitting energies Δx(d) and Δ x(p-d) and exchange constants N0α and N 0β produced by the Co 3d states. Calculated total magnetic moments and the robustness of half-metallicity of Cd1-xCo xX (X=S, Se, Te) with respect to the variation in lattice parameters are also discussed. We also extend our calculations to x=0.50, 0.75 for S compounds in order to observe the change due to increase in Co. © 2010 Elsevier B.V.en
dc.description.sponsorshipA.H. Reshak and Y. Saeed would like to thank for the support from the institutional research concept of the Institute of Physical Biology, UFB (no. MSM6007665808).en
dc.publisherElsevier BVen
dc.subjectAb-initio calculationsen
dc.subjectDensity functional theoryen
dc.subjectDilute magnetic semiconductorsen
dc.subjectElectronic and magnetic propertiesen
dc.titleAb-initio calculations of Co-based diluted magnetic semiconductors Cd 1-xCoxX (X=S, Se, Te)en
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentMaterials Science and Engineering Programen
dc.identifier.journalJournal of Magnetism and Magnetic Materialsen
dc.contributor.institutionInstitute of Physical Biology, South Bohemia University, Nove Hrady 37333, Czech Republicen
dc.contributor.institutionDepartment of Physics, GC University, Faisalabad 38000, Pakistanen
dc.contributor.institutionDepartment of Physics, University of Sargodha, Sargodha 40100, Pakistanen
dc.contributor.institutionSchool of Microelectronic Engineering, University Malaysia Perlis (UniMAP), Kompleks Pusat Pengajian, 02600 Arau Jejawi, Perlis, Malaysiaen
kaust.authorNazir, Safdaren
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