Magnetic properties of pressurized CsV$_{3}$Sb$_{5}$ calculated by using a hybrid functional

TL;DR

This study uses hybrid functional calculations to explore how pressure and temperature influence the magnetic properties of CsV₃Sb₅, revealing pressure-induced magnetic suppression and the role of charge density wave transitions.

Contribution

It provides the first detailed computational analysis of pressure and temperature effects on the magnetic behavior of CsV₃Sb₅ using hybrid functional methods.

Findings

Local magnetic moment of 0.85 μB at 0 GPa

Suppression of magnetic moment at 2.5 GPa due to spin-crossover

Magnetic moment suppressed by charge density wave transition at 94 K

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.