Magnetism and half-metallicity at the O surfaces of ceramic oxides

Details Magnetism and half-metallicity at the O surfaces of ceramic oxides Magnetism and half-metallicity at the O surfaces of ceramic oxides

2005-09-22

arxiv.org/abs/cond-mat/0509578v1

Physics

Condensed Matter

Materials Science

Scientific paper

10.1088/0953-8984/17/43/L04

The occurence of spin-polarization at ZrO$_{2}$, Al$_{2}$O$_{3}$ and MgO surfaces is proved by means of \textit{ab-initio} calculations within the density functional theory. Large spin moments, as high as 1.56 $\mu_B$, develop at O-ended polar terminations, transforming the non-magnetic insulator into a half-metal. The magnetic moments mainly reside in the surface oxygen atoms and their origin is related to the existence of $2p$ holes of well-defined spin polarization at the valence band of the ionic oxide. The direct relation between magnetization and local loss of donor charge makes possible to extend the magnetization mechanism beyond surface properties.

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