The magnetic properties of pressurized CsV 3 Sb 5 calculated by using a hybrid functional.

Based on the hybrid functional, we find that at 0 GPa, pristine CsV 3 Sb 5 has a magnetic moment of 0.28 μ B per vanadium atom, which is suppressed at a pressure of 2.5 GPa resulting in a spin-crossover. Since the ground state of CsV 3 Sb 5 with charge density wave (CDW) distortion is a non-magnetic state, the magnetic moment of V atoms in pristine CsV 3 Sb 5 will be suppressed by the temperature-induced CDW transition at 94 K. The schematic evolution of magnetic moments as functions of pressure and temperature is presented. At low temperature, CsV 3 Sb 5 is a rare example of materials hosting a pressure-induced magnetic moment, and we suggest that the effects of magnetic moments of V atoms should be considered for understanding its properties.