Regensburg 2010 – scientific programme
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O: Fachverband Oberflächenphysik
O 46: Density functional theory and beyond for real materials I
O 46.2: Talk
Wednesday, March 24, 2010, 10:45–11:00, H34
Electron Correlation and the Ferromagnetic Behaviour of Chromium Oxide — •Mallia Giuseppe1, John Drain1, and Nicholas M. Harrison1,2 — 1Imperial College London - Thomas Young Centre - Chemistry Department, London UK — 2STFC, Daresbury Laboratory, Daresbury, Warrington WA4 4AD, UK
One might expect that the half-metallic ferromagnet CrO2 would provide an excellent spin injection material for use in spintronics applications. In practice this is not the case. CrO2 was first predicted to be a half-metallic ferromagnet on the basis of density functional theory calculations (Schwarz 1986). In the current work a more reliable treatment of electronic correlation that includes strong on-site Coulomb interactions is used to reexamine the bulk and surface electronic structure. It is demonstrated that strong electron correlation significantly reduces the density of states at the Fermi edge in the bulk phase and is sufficient to open an energy gap at the (110), (100) and (001) surfaces. This data is used to rationalise recent ultraviolet photoemission spectra and point contact Andreev spectroscopy measurements.
K. Schwarz J. Phys: F-Metal Physics 16(9):L211-L215 (1986)