Fig. 4: Single-ion and nearest-neighbour exchange anisotropies of Mn₃Si₂Te₆ from the DFT energy mapping as a function of pressure.

All data points were calculated with U = 4.2 eV. Labels C2/c and \(P\bar{3}1c\) denote the crystal symmetries on both sides of the phase transition. a Shows the raw energy differences per Mn atom (also divided by the square of the spin S = 5/2) for the ferromagnetic state with three possible spin quantization axes and as a function of pressure. b Shows the raw energy differences per Mn atom (also divided by the square of the spin S = 5/2) for the ferrimagnetic ground state and compares these energy differences to the experimentally determined c axis spin-flop fields from ref. ²⁶. c Shows the anisotropic single-ion (K^y and K^z) and nearest-neighbour exchange (\({J}_{1}^{yy}\) and \({J}_{1}^{zz}\)) parameters as a function of pressure determined from raw energy differences.