Magnetic properties of pressurized CsV${}_3$Sb${}_5$ calculated by using a hybrid functional

Abstract

Based on the hybrid functional, we find that at 0 GPa, the pristine CsV${}_3$Sb${}_5$ has local magnetic moment of 0.85 ${\mu }_B$ /unit cell, which is suppressed at pressure of 2.5 GPa resulting in a spin-crossover. Since the ground sate of CsV${}_3$Sb${}_5$ with charge density wave (CDW) distortion is non-magnetic state, the local magnetic moment of pristine CsV${}_3$Sb${}_5$ will be suppressed by temperature-induced CDW transition at 94 K. The schematic evolution of magnetic moments as functions of pressure and temperature are presented. At low temperature, CsV${}_3$Sb${}_5$ is a rare example of materials hosting pressureinduced local magnetic moment, and we suggeste that the effects of local magnetic moments should be considered for understanding its properties.

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Cited by in corpus (3)

• Charge density wave and superconductivity in the kagome metal CsV${}_3$Sb${}_5$ around a pressure-induced quantum critical point
• Effective minimal model and unconventional spin-singlet pairing in Kagome superconductor CsV3Sb5
• Investigations of pressurized Lu-N-H materials by using the hybrid functional