SKM 2021 – wissenschaftliches Programm
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MA: Fachverband Magnetismus
MA 18: Posters Magnetism V
MA 18.6: Poster
Freitag, 1. Oktober 2021, 10:00–13:00, P
Magnetic structure of Fe chains on Rh(111) substrate — •Balázs Nagyfalusi1, László Udvardi1, 2, and László Szunyogh1, 2 — 1Budapest University of Technology and Economics, Budapest Hungary — 2MTA-BME Condensed Matter Research Group, Budapest, Hungary
As the size of the functional elements of spintronics devices approaches the scale of a few hundreds of atoms, the role of first principles simulations designed to model the magnetic properties of such systems becomes more pronounced. We present a method developed in the framework of the embedded cluster Green's function method aimed at minimizing the overall torque on the magnetic moments. In order to find the local minima of the energy landscape we use the gradient descent method combined with Newton-Raphson iterations where the torque and the Hessian matrix are calculated directly from first principles instead of relying on an effective spin Hamiltonian.
This procedure is applied to Fe chains deposited on Rh(111) substrate in different stacking positions. The stability of the ground state spin configurations is tested against a small vertical relaxation of the layers. The symmetry of the magnetic configurations is explained in terms of exchange interactions appearing in a suitable spin model. The comparison of the magnetic ground states obtained from ab initio and spin model calculations indicates the limits of spin models.