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

Authors :
Wu, Wenfeng
Wang, Xianlong
Zeng, Zhi
Publication Year :
2021

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.

Details

Database :
arXiv
Publication Type :
Report
Accession number :
edsarx.2112.08559
Document Type :
Working Paper
Full Text :
https://doi.org/10.1039/D2CP01763F