Search for new permanent magnet materials: methodology and applications.

Permanent magnets (PMs) are of vital importance for sustainable industry and in particular, are parts of most of the sources of “green” energy. The theory-assisted search for new PMs, especially those that are free from expensive rare-earth elements, has now become an active field of research. We could recently suggest a number of promising PMs using the ab initio-based analyses and high-throughput approach [1,2]. One of key target properties is the proper ferromagnetic state with high Curie temperature. To be able to effectively describe that, especially in the course of high-throughput calculations, we have introduced a novel theoretical method, combining molecular dynamics with the magnetic state search [3]. The implementation and examples showing the power of the method will be considered.

[1] Olga Yu. Vekilova, Bahar Fayyazi, Konstantin P. Skokov, Oliver Gutfleisch, Cristina Echevarria-Bonet, José Manuel Barandiarán, Alexander Kovacs, Johann Fischbacher, Thomas Schrefl, Olle Eriksson, and Heike C. Herper, Phys. Rev. B 99, 024421 (2019).
[2] Alena Vishina, Olga Yu. Vekilova, Torbjörn Björkman, Anders Bergman, Heike C. Herper, Olle Eriksson, arXiv:1910.00548 (2019).
[3] O.Vekilova (et al.), to be published.