Magnetic order in 2D antiferromagnets revealed by spontaneous anisotropic magnetostriction

First principles analysis of spontaneous magnetostriction in MPS₃

Transition-metal phosphorus trisulphides, with general formula MPS₃, are layered materials stacked in a monoclinic lattice with symmetry group C2/m¹⁷, as shown in the top view of a single-layer in the paramagnetic phase, Fig. 1a, top panel. The spins of FePS₃ point out-of-plane, whereas both CoPS₃ and NiPS₃ are in-plane systems with their spins preferentially aligned along the a axis. The intralayer AF order forms a zigzag configuration, as shown in bottom panel of Fig. 1a, leading to two opposite…