Spin-lattice couplings in two-dimensional from first-principles computations

Since thermal fluctuations become more important as dimensions shrink, it is expected that low-dimensional magnets are more sensitive to atomic displacement and phonons than bulk systems are. We show in this work that the spin-lattice effect is indeed extremely strong in the two-dimensional magnet CrI3 and that it also introduces nearest-neighbor Dzyaloshinskii-Moriya interaction. Futhermore, we find that significant magnetic pair interactions change sign in this system from ferromagnetic (FM) to antiferromagnetic (AFM) for realistic displacements of the magnetic ions.

Figure caption: Dzyaloshinskii-Moriya interaction (DMI) for nearest neighbors and next nearest neighbors in the two-dimensional magnet CrI3.

Reference: Spin-lattice couplings in two-dimensional CrI3 from first-principles computations Banasree Sadhukhan, Anders Bergman, Yaroslav O. Kvashnin, Johan Hellsvik, and Anna Delin Phys. Rev. B 105, 104418 (2022); https://doi.org/10.1103/PhysRevB.105.104418 (Work done in 2021)