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arXiv · 2112.08559

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

Wenfeng Wu·Xianlong Wang·Zhi Zeng
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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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Wenfeng Wu, Xianlong Wang, Zhi Zeng. 2021-12-16. Magnetic properties of pressurized CsV$_{3}$Sb$_{5}$ calculated by using a hybrid functional. https://doi.org/10.1039/d2cp01763f

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