SurfaceScience21 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 82: Poster Session VI: Poster to Mini-Symposium: Frontiers of electronic-structure theory III
O 82.6: Poster
Mittwoch, 3. März 2021, 13:30–15:30, P
microscopic modeling of rare-earth perovskite properties — •alireza sasani1, jorge iniguez2,3, and eric bousquet1 — 1Physique Théorique des Matériaux, QMAT, CESAM, Université de Liège, B-4000 Sart-Tilman, Belgium — 2MaterialsResearch and Technology Department, Luxembourg Institute of Science and Technology (LIST), 5 avenue des Hauts-Fourneaux, L-4362, Esch/Alzette, Luxemburg — 3Department of Physics and Materials Science, University of Luxembourg, Rue du Brill 41, L-4422 Belvaux, Luxembourg
Rare earth perovskites(RFeO3,RCrO3 and R a rare earth element) have been studied for a long time due to having interesting magnetic behaviors,i.e magnetization reversal(Mr) and spin reorientation(SR). In this work, we shed some more light onto the magnetic properties of the rare earth perovskites(RFeO’s) by using density functional theory (DFT) to fit a microscopic Heisenberg model that includes the superexchange and the DMI between both Fe-Fe and Fe-R interactions. This model is used to do classical spin dynamics and it is employed as a global general model where the different parameters are tuned to understand their specific role in the (MR) and (SR) transitions. The results are also compared with analytical solutions to confirm the consistency of the spin dynamics solutions. Our works allow to explain the origin of the SR by determining the important parameters for the SR temperature interval and how the R magnetism is affected while it is in its paramagnetic regime. Our study also allows to fully understand the exact microscopic origin of the MR.