论文标题
压力诱导的FEPS $ _3 $中的过渡：结构，磁性和电子特性
Pressure-induced transitions in FePS$_3$: Structural, magnetic and electronic properties
论文作者
论文摘要
FEPS $ _3 $是一个原型范德华层分层的抗铁磁铁和莫特绝缘子，在环境条件下，最近据报道，该抗铁磁铁是通过压力诱导的尺寸交叉和绝缘体到金属过渡的。这些过渡还导致出现新型磁性金属状态。为了进一步了解这些新兴的结构和物理特性，我们使用van der waals和Hubbard $ u $校正的密度功能理论进行了第一原理研究，包括随机结构搜索。我们的计算研究试图解释低压和中型阶段的实验共存，我们预测了一个具有独特尺寸的新型高压阶段，并且金属性的可能起源不同。
FePS$_3$ is a prototype van der Waals layered antiferromagnet and a Mott insulator under ambient conditions, which has been recently reported to go through a pressure-induced dimensionality crossover and an insulator-to-metal transition. These transitions also lead to the appearance of a novel magnetic metallic state. To further understand these emergent structural and physical properties, we have performed a first-principles study using van der Waals and Hubbard $U$ corrected density functional theory including a random structure search. Our computational study attempts to interpret the experimental coexistence of the low- and intermediate-pressure phases and we predict a novel high-pressure phase with distinctive dimensionality and different possible origins of metallicity.
