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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| Format: | Article |
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IOP Publishing
2012
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| _version_ | 1796857206658826240 |
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| 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 |
| collection | ePrints |
| 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. |
| first_indexed | 2024-03-05T18:54:18Z |
| format | Article |
| id | utm.eprints-33552 |
| institution | Universiti Teknologi Malaysia - ePrints |
| last_indexed | 2024-03-05T18:54:18Z |
| publishDate | 2012 |
| publisher | IOP Publishing |
| record_format | dspace |
| spelling | utm.eprints-335522018-10-31T12:37:07Z http://eprints.utm.my/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 |
| spellingShingle | Q Science Ul Haq, Bakhtiar Afaq, A. Ahmed, Rashidah Naseem, S. Structural, electronic, and magnetic properties of Co-doped ZnO |
| title | 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_short | Structural, electronic, and magnetic properties of Co-doped ZnO |
| title_sort | structural electronic and magnetic properties of co doped zno |
| topic | Q Science |
| work_keys_str_mv | AT ulhaqbakhtiar structuralelectronicandmagneticpropertiesofcodopedzno AT afaqa structuralelectronicandmagneticpropertiesofcodopedzno AT ahmedrashidah structuralelectronicandmagneticpropertiesofcodopedzno AT naseems structuralelectronicandmagneticpropertiesofcodopedzno |