Half-metallic ferromagnetism in Cu-doped ZnO: Density functional calculations

Lin-Hui Ye, A. J. Freeman, and B. Delley
Phys. Rev. B 73, 033203 – Published 26 January 2006

Abstract

Half-metallic ferromagnetism in Cu-doped ZnO is predicted by accurate full-potential linearized augmented plane-wave and DMol3 calculations based on density functional theory. A net magnetic moment of 1μB is found per Cu. At a Cu concentration of 12.5%, total energy calculations show that the ferromagnetic state is 43meV lower than the antiferromagnetic state and is thus predicted to be the ground state with a Tc estimated to be about 380K. The magnetic moments are localized within the CuO4 tetrahedron with ferromagnetic coupling between Cu and O. The electronic states near EF are dominated by strong hybridization between O 2p and Cu 3d which implies that the Cu-O bond is quite covalent instead of purely ionic. We examine the interplay between the carrier density and the ferromagnetism with N codoping and oxygen vacancies where we find no apparent relation between them. Oxygen vacancies tend to destroy the ferromagnetism and therefore should be avoided during sample fabrication. We found no clustering tendency of the Cu atoms. Since there is no magnetic element in this compound, Cu-doped ZnO appears to be an unambiguous dilute magnetic semiconductor where ferromagnetic precipitate problems can be avoided.

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  • Received 22 August 2005

DOI:https://doi.org/10.1103/PhysRevB.73.033203

©2006 American Physical Society

Authors & Affiliations

Lin-Hui Ye1, A. J. Freeman1, and B. Delley2

  • 1Department of Physics & Astronomy, Northwestern University, Evanston, Illinois 60208, USA
  • 2Condensed Matter Theory Group, Paul Scherrer Institut, 5232 Villigen PSI, Switzerland

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Issue

Vol. 73, Iss. 3 — 15 January 2006

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