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

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

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Official URL: http://iopscience.iop.org/article/10.1088/1674-105...

Abstract

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.

Item Type:Article
Uncontrolled Keywords:Density functional theory, Generalized gradient approximation, Magnetic semiconductors
Subjects:Q Science
Divisions:Science
ID Code:33552
Deposited By: Fazli Masari
Deposited On:10 Sep 2013 08:27
Last Modified:31 Oct 2018 20:37

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