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Structural, electronic, and magnetic properties of Co-doped ZnO

Density functional theory based calculations have been carried out to study structural, electronic, and magnetic properties of Zn 1-xCo xO (x = 0, 0.25, 0.50, 0.75) in the zinc-blende phase, and the generalized gradient approximation proposed by Wu and Cohen has been used. Our calculated lattice con...

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Main Authors: Ul Haq, Bakhtiar, Afaq, A., Ahmed, Rashidah, Naseem, S.
Format: Article
Published: IOP Publishing 2012
Subjects:
Q Science
Online Access:http://eprints.utm.my/id/eprint/33552/
http://iopscience.iop.org/article/10.1088/1674-1056/21/9/097101/meta
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spelling my.utm.335522018-10-31T12:37:07Z http://eprints.utm.my/id/eprint/33552/ Structural, electronic, and magnetic properties of Co-doped ZnO Ul Haq, Bakhtiar Afaq, A. Ahmed, Rashidah Naseem, S. Q Science Density functional theory based calculations have been carried out to study structural, electronic, and magnetic properties of Zn 1-xCo xO (x = 0, 0.25, 0.50, 0.75) in the zinc-blende phase, and the generalized gradient approximation proposed by Wu and Cohen has been used. Our calculated lattice constants decrease while the bulk moduli increase with the increase of Co 2+ concentration. The calculated spin polarized band structures show the metallic behavior of Co-doped ZnO for both the up and the down spin cases with various doping concentrations. Moreover, the electron population is found to shift from the Zn - O bond to the Co - O bond with the increase of Co 2+ concentration. The total magnetic moment, the interstitial magnetic moment, the valence and the conduction band edge spin splitting energies, and the exchange constants decrease, while the local magnetic moments of Zn, Co, O, the exchange spin splitting energies, and crystal field splitting energies increase with the increase of dopant concentration. IOP Publishing 2012-03 Article PeerReviewed Ul Haq, Bakhtiar and Afaq, A. and Ahmed, Rashidah and Naseem, S. (2012) Structural, electronic, and magnetic properties of Co-doped ZnO. Chinese Physics B, 21 (9). pp. 1-8. ISSN 1674-1056 http://iopscience.iop.org/article/10.1088/1674-1056/21/9/097101/meta DOI:10.1088/1674-1056/21/9/097101
institution Universiti Teknologi Malaysia
building UTM Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Teknologi Malaysia
content_source UTM Institutional Repository
url_provider http://eprints.utm.my/
topic Q Science
spellingShingle Q Science
Ul Haq, Bakhtiar
Afaq, A.
Ahmed, Rashidah
Naseem, S.
Structural, electronic, and magnetic properties of Co-doped ZnO
description Density functional theory based calculations have been carried out to study structural, electronic, and magnetic properties of Zn 1-xCo xO (x = 0, 0.25, 0.50, 0.75) in the zinc-blende phase, and the generalized gradient approximation proposed by Wu and Cohen has been used. Our calculated lattice constants decrease while the bulk moduli increase with the increase of Co 2+ concentration. The calculated spin polarized band structures show the metallic behavior of Co-doped ZnO for both the up and the down spin cases with various doping concentrations. Moreover, the electron population is found to shift from the Zn - O bond to the Co - O bond with the increase of Co 2+ concentration. The total magnetic moment, the interstitial magnetic moment, the valence and the conduction band edge spin splitting energies, and the exchange constants decrease, while the local magnetic moments of Zn, Co, O, the exchange spin splitting energies, and crystal field splitting energies increase with the increase of dopant concentration.
format Article
author Ul Haq, Bakhtiar
Afaq, A.
Ahmed, Rashidah
Naseem, S.
author_facet Ul Haq, Bakhtiar
Afaq, A.
Ahmed, Rashidah
Naseem, S.
author_sort Ul Haq, Bakhtiar
title Structural, electronic, and magnetic properties of Co-doped ZnO
title_short Structural, electronic, and magnetic properties of Co-doped ZnO
title_full Structural, electronic, and magnetic properties of Co-doped ZnO
title_fullStr Structural, electronic, and magnetic properties of Co-doped ZnO
title_full_unstemmed Structural, electronic, and magnetic properties of Co-doped ZnO
title_sort structural, electronic, and magnetic properties of co-doped zno
publisher IOP Publishing
publishDate 2012
url http://eprints.utm.my/id/eprint/33552/
http://iopscience.iop.org/article/10.1088/1674-1056/21/9/097101/meta
_version_ 1643649362885083136
score 13.211869

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