Publication: Magnetism and half-metallicity at the O surfaces of ceramic oxides
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2005-11-02
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Iop Publishing Ltd
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Abstract
The occurence of spin-polarization at ZrO_(2), Al_(2)O_(3) and MgO surfaces is proved by means of abinitio calculations within the density functional theory. Large spin moments, as high as 1.56 µB, 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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© 2005 IOP Publishing Ltd. This work has been partially financed by the Spanish Ministerio de Educación y Ciencia and the DGICyT under contracts MAT2003-04278, MAT2004-05348 and CAM2004-0440, and by the Ramón y Cajal program. J.I. B. acknowledges financial support from the I3P program of the CSIC.
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