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PGI-1 Talk: Prof. Dr. Lars Nordström

The quest of mapping electronic structure calculations to spin models – the current Uppsala view

12 Feb 2020 11:30
PGI lecture hall

Uppsala University, Sweden


It is often convenient to have a good spin model that catch the major properties of a magnetic material. However it is known to be a non-trivial task to map the results of electronic structure calculations to a general and unique spin model that catch all the major properties, not least for metallic states. There are many different ways to perform the mapping but here we focus on the multiple-scattering approach originally presented by Liechtenstein-Katsnelson-Antropov-Gubanov (JMMM-1987) and its attempts to generalisations to handle Dzyaloshinskii-Moriya interactions, non-collinear ground states etc. Our present view will be presented in some pedagogical details, especially what has to be considered for non-collinear ground states. Hopefully we can convincingly show that when care is taken some of the ambiguities disappears while the new formulas derived reduce to established formulas in the well studied collinear limit. Our new approach will be illustrated with applications on the co-planar antiferromagnet Mn3Sn with a weak ferromagnetic moment.


Prof. Dr. Yuriy Mokrousov
Phone: +49 2461 61-4434