Seminarium "Modeling of Complex Systems"

Single layers of transition-metal thiophosphates (2D-TMPS3) van der Waals magnets are an ideal platform for studying antiferromagnetic interactions in two dimensions. However, the magnetic coupling mechanism between two or more individual layers of these materials remains mostly unexplored. This study presents a density-functional based analysis and analytical models to describe the magnetic configurations of FePS3 and NiPS3 stacked bilayers. We explore the interplay between magnetic configurations and stacking shift, therefore identifying the mechanisms that result in either ferromagnetic or antiferromagnetic coupling between layers. Our findings indicate that the lowest-energy stacking is metal-dependent and that the interlayer magnetic exchange varies with both the stacking type and the metal involved. Using an Ising-Hamiltonian model and a tight-binding model based on Wannier functions, we show that interlayer exchange interactions must be considered at least up to the third nearest neighbor to elucidate the superexchange mechanism.

The seminar will be held in hybrid mode: in room 1.40 (Faculty of Physics, UW)Join Zoom Meeting:https://uw-edu-pl.zoom.us/j/94053335972?pwd=3ag9J6kMlYvbN6yJ7wmfo0G3bsaYWW.1Meeting ID: 940 5333 5972passcode: 982002