Regensburg 2010 – wissenschaftliches Programm

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KR: Fachverband Kristallographie

KR 10: Poster: Multiferroics (with MA, DF, KR, DS)

KR 10.1: Poster

Dienstag, 23. März 2010, 10:45–13:45, Poster A

Theorectical study of the influence of Ni-bridge-Ni angles on magnetic anisotropy and exchange — •Claudia Loose and Jens Kortus — TU-Bergakademie Freiberg, Institut for Theoretical Physics, Leipziger Str. 23, 09599 Freiberg, Germany

We studied the effect of distortions in the Ni-brigde-Ni angles of 5 small Ni-dimers by means of density functional theory calculations. In three cases we observed a decrease of the magnetic exchange coupling constant J with increasing magnetic anisotropy D. However, one of the Ni-dimers showed the opposite behaviour. The last discussed complexe displays an abrupt change from easy-axis to easy-plane as soon as one leaves the experimental geometry.

These results suggest that the development of simple guiding rules for rational design of magnetic anisotropy, similar to the well known Goodennough-Kanamori rules, may be difficult and a more detailed description based on electronic structure information may be required.