JSON
Ershadrad S, Ghosh S, Wang D, Kvashnin Y, Sanyal B
J Phys Chem Lett 13 (22) 4877-4883 [2022-06-09; online 2022-05-26]
Recent experiments on Fe5GeTe2 suggested the presence of a symmetry breaking of its conventional crystal structure. Here, using density functional theory calculations, we elucidate that the stabilization of the (√3 × √3)R30° supercell structure is caused by the swapping of Fe atoms occurring in the monolayer limit. The swapping to the vicinity of Te atoms is facilitated by the spontaneous occurrence of Fe vacancy and its low diffusion barrier. Our calculated magnetic exchange parameters show the simultaneous presence of ferromagnetic and antiferromagnetic exchange among a particular type of Fe atom. The Fe sublattice projected magnetization obtained from Monte Carlo simulations clearly demonstrates an exotic temperature-dependent behavior of this Fe type along with a large canting angle at T = 0 K, indicating the presence of a complex noncollinear magnetic order. We propose that the low-temperature crystal structure results from the swapping between two sublattices of Fe, giving rise to peculiar magnetization obtained in experiments.
Bioinformatics Support for Computational Resources [Service]
PubMed 35617439
DOI 10.1021/acs.jpclett.2c00692
Crossref 10.1021/acs.jpclett.2c00692