Regensburg 2022 – scientific programme

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MA: Fachverband Magnetismus

MA 11: Computational Magnetism 1

MA 11.5: Talk

Monday, September 5, 2022, 16:00–16:15, H48

Computationally Driven Evaluation of Magnetocrystalline Anisotropy — •Simone Köcher^1,2 and Stefano Sanvito¹ — ¹School of Physics / CRANN, Trinity College Dublin, Ireland — ²IEK-9 - Fundamental Electrochemistry, Forschungszentrum Jülich, Germany

Custom-tailored magnetic materials are a crucial component in numerous modern technologies. The experimental search for new high-performance magnets can profit considerably from guidance by computational screening approaches, which however depend on reliable first-principle methods for calculating the key physical properties which underlie the magnetism of the material. One of them is the magnetocrystalline anisotropy (MCA), which contributes to the magnetic hardness.

For the well-studied X(acac)₃ (X = transition metal) coordination complexes we specifically explore and compare different methods for calculating the MCA: the finite energy difference approach (force theorem) within periodic boundary conditions and all-electron, full-potential perturbative approaches ranging from PT2 on PBE DFT to CASSCF-PT2 and NEVPT2. We explicitly study the influence of cluster geometry and various computational parameters at different levels of theory. Finally, we address the challenges involved in high-throughput MCA calculations for material screening applications.