The magnetic properties of pressurized CsV3Sb5 calculated by using a hybrid functional

Based on the hybrid functional, we find that at 0 GPa, pristine CsV3Sb5 has a magnetic moment of 0.28 mu(B) per vanadium atom, which is suppressed at a pressure of 2.5 GPa resulting in a spin-crossover. Since the ground state of CsV3Sb5 with charge density wave (CDW) distortion is a non-magnetic state, the magnetic moment of V atoms in pristine CsV3Sb5 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, CsV3Sb5 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.

Automated summary

Based on the hybrid functional, a study on CsV3Sb5 reveals that it exhibits a magnetic moment of 0.28 mu(B) per vanadium atom at 0 GPa, which is suppressed by a spin-crossover phenomenon at a pressure of 2.5 GPa. The non-magnetic ground state of CsV3Sb5 with CDW distortion leads to the suppression of the magnetic moment of vanadium atoms at 94 K due to temperature-induced CDW transition. At low temperature, CsV3Sb5 is a rare example of materials with pressure-induced magnetic moment, emphasizing the importance of considering the effects of magnetic moments of vanadium atoms in understanding its properties.