Type
ArticleAuthors
Bantounas, IoannisGoumri-Said, Souraya
Kanoun, Mohammed
Manchon, Aurelien

Roqan, Iman S.

Schwingenschlögl, Udo

KAUST Department
Computational Physics and Materials Science (CPMS)Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Semiconductor and Material Spectroscopy (SMS) Laboratory
Spintronics Theory Group
Date
2011-04-22Online Publication Date
2011-04-22Print Publication Date
2011-04-15Permanent link to this record
http://hdl.handle.net/10754/552777
Metadata
Show full item recordAbstract
The current study investigates the magnetic properties of the Gdx Zn1−xO, with x=0.0625 and 0.0185, dopedsemiconductor using the full potential (linearized) augmented plane wave plus local orbital method. We show that in contrast to the findings of Shi et al. [J. Appl. Phys. 106, 023910 (2009)], the implementation of the Hubbard U parameter to the Gd f states favors an antiferromagnetic phase in both wurtzite GdO and Gdx Zn1−xO. Spin polarized calculations on Gdx Zn1−xO indicate that, even if a ferromagnetic ground state were favored, the magnetic influence of Gd in a perfect ZnO wurtzite lattice is highly localized and limited to the first three nearest neighboring O atoms. Increasing the supercell size and thus diluting the concentration of Gd within the ZnO matrix does not show any changes in the net magnetic moment between these three O atoms nor in the remaining lattice sites, indicating that sizing effects do not influence the range of matrix polarization. We conclude that the localized Gd induced polarization can not account for long range magnetic ordering in a defect-free ZnO wurtzite lattice.Citation
Ab initio investigation on the magnetic ordering in Gd doped ZnO 2011, 109 (8):083929 Journal of Applied PhysicsPublisher
AIP PublishingJournal
Journal of Applied Physicsae974a485f413a2113503eed53cd6c53
10.1063/1.3574924