Several experimental studies have referred to the grain boundary (GB) defect as the origin of ferromagnetism in zinc oxide (ZnO). However, the mechanism of this hypothesis has never been confirmed. Present study investigates the atomic structure and the effect of point defects in a ZnO GB using the generalized gradient approximation+U approximation. The relaxed GB possesses large periodicity and channels with 8 and 10 numbered atoms having 4 and 3 fold coordination. The Zn vacancy (VZn) shows a tendency to be attracted to the GB, relative to the bulk-like region. Although no magnetization is obtained from point defect-free GB, VZn induces spin polarization as large as 0.68 μB/atom to the O sites at the GB. Ferromagnetic exchange energy >150 eV is obtained by increasing the concentration of VZn and by the injection of holes into the system. Electronic structure analysis indicates that the spin polarization without external dopants originates from the O 2p orbitals, a common feature of d0 semiconductors.
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14 December 2015
Research Article|
December 08 2015
Defect induced d ferromagnetism in a ZnO grain boundary
Sasikala Devi Assa Aravindh;
Sasikala Devi Assa Aravindh
Division of Physical Sciences and Engineering,
King Abdullah University of Science and Technology
, Thuwal 2955-6900, Kingdom of Saudi Arabia
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Udo Schwingenschloegl;
Udo Schwingenschloegl
Division of Physical Sciences and Engineering,
King Abdullah University of Science and Technology
, Thuwal 2955-6900, Kingdom of Saudi Arabia
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Iman S Roqan
Iman S Roqan
a)
Division of Physical Sciences and Engineering,
King Abdullah University of Science and Technology
, Thuwal 2955-6900, Kingdom of Saudi Arabia
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a)
Author to whom correspondence should be addressed. Electronic mail: iman.roqan@kaust.edu.sa.
J. Chem. Phys. 143, 224703 (2015)
Article history
Received:
August 10 2015
Accepted:
November 16 2015
Citation
Sasikala Devi Assa Aravindh, Udo Schwingenschloegl, Iman S Roqan; Defect induced d ferromagnetism in a ZnO grain boundary. J. Chem. Phys. 14 December 2015; 143 (22): 224703. https://doi.org/10.1063/1.4936659
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