Ab initio investigation on the magnetic ordering in Gd doped ZnO

摘要: The current study investigates the magnetic properties of Gdx Zn1-xO, with x=0.0625 and 0.0185, doped semiconductor using full potential (linearized) augmented plane wave plus local orbital method. We show that in contrast to findings Shi et al. [J. Appl. Phys. 106, 023910 (2009)], implementation Hubbard U parameter Gd f states favors an antiferromagnetic phase both wurtzite GdO Zn1-xO. Spin polarized calculations on Zn1-xO indicate that, even if a ferromagnetic ground state were favored, influence perfect ZnO lattice is highly localized limited first three nearest neighboring O atoms. Increasing supercell size thus diluting concentration within matrix does not any changes net moment between these atoms nor remaining sites, indicating sizing effects do range polarization. conclude induced ...