Playing with magnetism in 2D van der Waals materials via first principles

José J. Baldoví, University of Valencia

The recent isolation of two-dimensional (2D) magnets offers tantalizing opportunities for spintronics, magnonics and quantum technologies at the limit of miniaturization. [1] Among the key advantages of atomically-thin materials are their flexibility, which provides an exciting avenue to control their properties by strain engineering, and the more efficient tuning of their properties with respect to their bulk counterparts.

In this presentation, I will provide an overview of our recent results on this fascinating topic. First, we will take advantage of the outstanding deformation capacity of 2D materials to answer the question: Can we use strain engineering to control spin waves propagation? [2] For that, we will focus on the magnetic properties, magnon dispersion and spin dynamics of the air-stable 2D magnetic semiconductor CrSBr, investigating their evolution under mechanical strain and Coulomb screening using first-principles. Then, we will introduce the modulation of the magnetic properties, magnon dispersion and spin dynamics of this 2D magnet after the deposition of sublimable organic molecules in a journey towards molecular controlled magnonics. [3] On the other hand, we will look for topological magnons in chromium trihalides (CrX3), [4] investigate magnetostriction effects in 2D van der Waals antiferromagnets such as FePS3 and CoPS3, [5] create new Janus 2D magnetic materials based in MPS3 in order to answer: what are the effects of mirror broken symmetry on the magnetic properties? [6], and finally, we will delve into the origin of above-room-temperature magnetism in Fe3GaTe2 [7].

[1] B. Huang et al., Nature, 546, 270–273 (2017).
[2] D. L. Esteras et al., Nano Lett. 22, 8771–8778 (2022).
[3] A. M. Ruiz et al., Nanoscale Adv. DOI: 10.1039/d4na00230j (2024).
[4] D. L. Esteras et al., Materials Today Electronics, 6, 100072 (2023).
[5] M. Houmes et al., Nature Commun. 14, 8503 (2023).
[6] A. M. Ruiz et al., Dalton Trans. 51, 16816-16823 (2022).
[7] A. M. Ruiz et al., Nano Lett. DOI: 10.1021/acs.nanolett.4c01019 (2024).

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