Regensburg 2004 – scientific programme
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MA: Magnetismus
MA 4: Oberfl
ächenmagnetismus
MA 4.4: Talk
Monday, March 8, 2004, 11:00–11:15, H22
Convergence in ab initio nonlinar surface magneto-optics of a Ni/Cu (001) bilayer — •Torsten Andersen1,2, Rajeev Ahuja1, and Wolfgang Hübner2 — 1CMT, Dept. of Physics, Uppsala Universitet (S) — 2CMT, FB Physik, TU Kaiserslautern (D)
We discuss some aspects of creating a well-converged optical second-harmonic spectrum from a Ni/Cu bilayer in an ab initio calculation. It turns out that the convergence of the nonlinear optical susceptibility requires much more than a simple convergence of the band structure to 1/1000th of the optical energy. Whereas both magnetic and nonmagnetic symmetries can be resolved using the nonlinear optical intensity at this level convergence, the symmetries of the individual tensor elements in the nonlinear optical susceptibility can not. We show by varying the magnetization direction in the Ni/Cu bilayer that even nonmagnetic tensor elements require a much higher level of convergence than what is needed for a simple recognition of the crystal magnetic symmetry. Convergence is reached by increasing the demands on the band structure, and by a dense sampling in reciprocal space.