Ab initio investigation on the magnetic ordering in Gd doped ZnO

Abstract

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.