Dresden 2009 – wissenschaftliches Programm
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MA: Fachverband Magnetismus
MA 24: Magnetic Semiconductors
MA 24.14: Vortrag
Mittwoch, 25. März 2009, 18:15–18:30, HSZ 401
Multifarious-magnetism in copper oxide nanostructures from first-principles — •Xiang-Yuan Cui1, Aloysius Soon1, Bernard Delley2, Su-Huai Wei3, and Catherine Stampfl1 — 1University of Sydney, Australia — 2Paul Scherrer Institut, Switzerland — 3National Renewable Energy Laboratory, USA
Driven by the ever-increasing demand for novel spin-dependent advanced materials, investigation of nanoscale magnetic materials is currently actively pursued. With the latest developments focusing more on magnetic semiconducting oxides, materials based on cuprous oxide, Cu2O, are of high interest as potential p-type semiconducting candidates. Thus developing an understanding of how intrinsic defects influence both its electronic and magnetic properties is important.
We perform density-functional theory calculations1 and analyze both the electronic and magnetic properties of native defects in both bulk Cu2O and its surfaces, as well as their respective formation/surface energies under different growth conditions. We find that under oxygen-lean conditions, the experimentally observed ferromagnetic behaviour2 could originate from copper vacancies on Cu2O(111) while under oxygen-rich conditions, low energy bulk oxygen interstitials might explain the ferromagnetic moment found in the same material. This suggests that the origin of observed magnetism in sub-stoichiometric copper oxide nanoparticles could be multifarious, highlighting the complimentary role of bulk and surface native magnetic defects. 1. A. Soon et al. submitted, 2. A. Ye. Yermakov et al. J. Magn. Magn. Mater. 310, 2102 (2007)