English

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

Strongly Correlated Electrons 2023-06-21 v1

Abstract

Based on the hybrid functional, we find that at 0 GPa, the pristine CsV3_{3}Sb5_{5} has local magnetic moment of 0.85 μB\mu_B /unit cell, which is suppressed at pressure of 2.5 GPa resulting in a spin-crossover. Since the ground sate of CsV3_{3}Sb5_{5} with charge density wave (CDW) distortion is non-magnetic state, the local magnetic moment of pristine CsV3_{3}Sb5_{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, CsV3_{3}Sb5_{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.

Keywords

Cite

@article{arxiv.2112.08559,
  title  = {Magnetic properties of pressurized CsV$_{3}$Sb$_{5}$ calculated by using a hybrid functional},
  author = {Wenfeng Wu and Xianlong Wang and Zhi Zeng},
  journal= {arXiv preprint arXiv:2112.08559},
  year   = {2023}
}