Marco Gibertini - Expanding the portfolio of two-dimensional magnetic materials and their app...

This talk was part of the Workshop on "Spin-Orbit Entangled Quantum Magnetism" held at the ESI September 23 -- 27, 2024.
We have performed an extensive high-throughput screening of known inorganic materials, to identify those that could be exfoliated into novel two-dimensional (2D) monolayers [1]. The screening protocol based on density-functional theory simulations has identified a portfolio of more than 3,000 inorganic materials [2] that appear either easily or potentially exfoliable [1,3], which now provides an extensive pool to investigate promising properties. Specific interest has been devoted to magnetism, starting from the determination of their magnetic ground state [4]. The systematic exploration of the magnetic energy landscape has been enabled by effectively controlling the orbital occupation matrices of magnetic atoms through the Robust Occupation Matrix Energy Optimiser (ROMEO) workflow [5], including the creation of supercells to accomodate non-trivial magnetic configurations. Among the possible applications of these novel 2D magnets, we put forward the possibility of creating 2D magnet-semiconductor heterostructures where the topological character can be controlled by an external magnetic field thanks to a spin-orbit induced change in the interlayer band alignment depending on the magnetization direction [6].
[1] N. Mounet, M. Gibertini, P. Schwaller, D. Campi, A. Merkys, A. Marrazzo, T. Sohier, I. E. Castelli, A. Cepellotti, G. Pizzi and N. Marzari, Nat. Nanotechnol. 13, 246 (2018).
[2] Materials Cloud 2D Crystals Database (MC2D), www.materialsc....
[3] D. Campi, N. Mounet, M. Gibertini, G. Pizzi and N. Marzari, ACS Nano 17, 11268 (2023).
[4] F. Haddadi et al, in preparation.
[5] L. Ponet, E. Di Lucente and N. Marzari, doi.org/10.212....
[6] C. Cozza and M. Gibertini, in preparation.