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29 March 2024
 
  » arxiv » 2008.06663

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Spin-crossover induced ferromagnetism and layer stacking-order change in pressurized 2D antiferromagnet MnPS$_3$
Hanxing Zhang ; Caoping Ni ; Jie Zhang ; Liangjian Zou ; Zhi Zeng ; Xianlong Wang ;
Date 15 Aug 2020
AbstractHigh-pressure properties of MnPS$_3$ are investigated by using the hybrid functional, we report a spin-crossover pressure of 35 GPa consisting with experimental observation (30 GPa), less than half of existing report (63 GPa) using the Hubbard U correction. Interestingly, a spin-crossover induced antiferromagnetism-to-ferromagnetism transition combined with stacking-order change from monoclinic to rhombohedral are founded, and the ferromagnetism origins from the partially occupied $t_{2g}$ orbitals. Different from previous understanding, the Mott metal-insulator transition of MnPS$_3$ does not occur simultaneously with the spin-crossover but in pressurized low-spin phase.
Source arXiv, 2008.06663
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