Ioannis Bantounas, Souraya Goumri-Said, Mohammed Benali Kanoun, Aure´lien Manchon, I. S. Roqan, and Udo Schwingenschlogl, Ab initio investigation on the magnetic ordering in Gd doped ZnO, J Appl Phys 109, 083929 2011.
The current study investigates the magnetic properties of the GdxZn1[1]xO, with x ¼ 0:0625 and 0.0185, doped semiconductor 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 GdxZn1[1]xO. Spin polarized calculations on GdxZn1[1]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 threenearest 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.