论文标题
旋转交叉诱导的铁磁性和加压2D AntiferRomagnet MNP $ _3 $中的层堆叠顺序变化
Spin-crossover induced ferromagnetism and layer stacking-order change in pressurized 2D antiferromagnet MnPS$_3$
论文作者
论文摘要
MNPS $ _3 $的高压特性通过使用混合功能研究，我们报告了35 GPA的自旋压力为35 GPA，该压力与实验性观察（30 GPA）组成，不到现有报告（63 GPA）使用Hubbard U校正。有趣的是，旋转交叉诱导的抗势力磁性对铁磁性转变结合了从单斜层到菱形的堆叠顺序变化，并建立了来自部分占据的$ t_ {2G} $ orbitals的铁磁性起源。与以前的理解不同，MNPS $ _3 $的Mott Metal-Metal-unsultrator转变与自旋交叉同时发生，而是在加压的低旋转期中。
High-pressure properties of MnPS$_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.
