Berlin 2005 – scientific programme
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MA: Magnetismus
MA 14: Molekularer Magnetismus
MA 14.11: Talk
Saturday, March 5, 2005, 16:15–16:30, TU H1012
First-principles DFT calculations of the magnetic anisotropy in transition metal compounds — •Jens Kortus1, Jordi Cirera2, and Eliseo Ruiz2 — 1Institut de Physique et Chimie des Materiaux de Strasbourg, 23 rue du Loess, F-67034 Strasbourg Cedex 2, France — 2University of Barcelona, Department of Inorganic Chemistry, Diagonal 647 08028 Barcelona, Spain
We performed first-principles density-functional based calculations on the nature of electronic states and the magnetic coupling of single molecule magnets (SMM) using the massively parallel cluster code NRLMOL [1], which has been used successfully to study several SMM in the past [2], in order to calculate the second order magnetic anisotropy parameters for several mono- and polynuclear transition metal systems. The theoretical results will be compared with available experimental data. Further, we investigate the effect of different basis sets and DFT functionals on the numerical values. Using simple model systems we explore structural dependencies of the magnetic anisotropy on different distortion pathways.
The ability to predict computationally the magnetic anisotropy energy should allow for a microscopic understanding of the magnetic anisotropy parameters based on the electronic structure of SMM, which is crucial for a rational design of molecular magnets.
[1] M. R. Pederson, D. V. Porezag, J. Kortus and D. C. Patton, phys. stat. sol. (b) 217, 197 (2000)
[2] J. Kortus, M. R. Pederson, T. Baruah, N. Bernstein, and C. S. Hellberg, Polyhedron 22, 1871-1876 (2003)