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Magnetic excitations from TDDFT: the case of the CrI3 2D magnet

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The ab initio computation of dynamical spin susceptibilities dates back to more than 20 years ago [1], yet it still represents a formidable task, especially when accounting for relativistic effects and related magnetic anisotropies.

In this seminar, I will show how relativistic spin susceptibilities can be computed within Time-Dependent Density-Functional Theory (TDDFT) leveraging on the Liouville-Lanczos approach [2,3], and I will discuss its application to the study of the magnon dispersion of CrI3, the leading member of the recently-discovered family of 2D magnets [4,5].

[1] S.Y. Savrasov, PRL 81 , 2570 (1998).

[2] T. Gorni et al., EPJB 91 , 1 (2018).

[3] T. Gorni et al., Comp. Phys. Commun. 280, 108500 (2022).

[4] P. Delugas et al., arXiv:2105.04531, accepted on PRB .

[5] T. Gorni et al., arXiv:2212.09516, submitted to PRL .

This talk is part of the Theory of Condensed Matter series.

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