加压二维反铁磁体MnPS $_3$中自旋交叉诱导的铁磁性和层序变化
Spin-crossover induced ferromagnetism and layer stacking-order change in pressurized 2D antiferromagnet MnPS$_3$
摘要：
用杂化泛函方法研究了MnPS $_3$的高压性质，得到了35 GPa的自旋交叉压力，与实验观测值（30 GPa）一致，比Hubbard U修正后的文献值（63 GPa）的一半还小.有趣的是，发现了自旋交叉诱导的反铁磁-铁磁相变，并伴随着从单斜晶系到菱方晶系的堆垛阶变化，铁磁性起源于部分占据的$t_{2g}$轨道.与以往的理解不同，MnPS $_3$的Mott金属-绝缘体转变并不与自旋交叉同时发生，而是发生在加压的低自旋阶段.
英文摘要：
High-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.
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