Dresden 2026 – scientific programme
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MA: Fachverband Magnetismus
MA 34: Computational Magnetism I
MA 34.11: Talk
Wednesday, March 11, 2026, 17:45–18:00, HSZ/0004
Theoretical study of doping and pressure effects in organic magnets — Rohit Pathak1,2, Isabella Rudengren1,2, Torbjörn Wigren1, Anna Delin2,3, Olle Eriksson1,2, Niklas Wahlström1,2, and •Vladislav Borisov1,2 — 1Uppsala University, Sweden — 2Wallenberg Initiative Materials Science for Sustainability, Sweden — 3KTH Royal Institute of Technology, Stockholm, Sweden
Technologically important permanent magnets used nowadays rely on rare-earth elements and are associated with negative environmental impact and high energy costs, when produced. On the other hand, organic magnets are known, which can solve these problems, but their applications are limited due to low ordering temperature and coercivity. In this work, we aim to explore further the class of organic magnets to find ways of improving their magnetic properties, which would allow their applications and potentially even partial replacement of inorganic magnets. Also, fundamental aspects of organic magnets are studied in terms of delocalized nature of magnetism. Using first-principles electronic structure theory and atomistic spin dynamics (UppASD code [1]), we model magnetic properties of different compounds including the effects of chemical doping and mechanical pressure to understand the structural and chemistry-related trends. Machine-learning models for property prediction and structure reverse engineering will be applied to make the search for new magnets feasible.
1. B. Skubic, J. Hellsvik, L. Nordström, and O. Eriksson, A method for atomistic spin dynamics simulations: implementation and examples, J. Phys.: Condens. Matter. 20, 315203 (2008).
Keywords: organic magnets; electronic structure theory; spin dynamics; machine learning