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

doi:10.1088/1674-1056/21/9/097101

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 Co²⁺ 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 Co²⁺ 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.

Keywords: density functional theory magnetic semiconductors generalized gradient approximation

Received: 12 January 2012
Revised: 12 March 2012
Accepted manuscript online:

PACS:	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	71.15.Ap	(Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.))
	75.50.Pp	(Magnetic semiconductors)
	71.20.Be	(Transition metals and alloys)

Fund: Project supported by the Ministry of Higher Education (MOHE) of Malaysia and the Universiti Teknologi Malaysia (UTM) (Grant Nos. Q.J13000.7126.00J33, R.J130000.7726.4D034, and R.J130000.7826.4F113.)

Corresponding Authors: R. Ahmed
E-mail: rashidahmed@utm.my

Cite this article:

Bakhtiar Ul Haq, A. Afaq, R. Ahmed, S. Naseem Structural, electronic, and magnetic properties of Co-doped ZnO 2012 Chin. Phys. B 21 097101

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