Monolayer and bilayer PtCl 3 : Energetics, magnetism, and band topology
Physical review(2023)
摘要
Two-dimensional (2D) magnetic materials hosting nontrivial topological states are interesting for fundamental research as well as practical applications. Recently, the topological state of 2D Weyl half-semimetal (WHS) was proposed, which hosts fully spin polarized Weyl points robust against spin-orbit coupling in a 2D ferromagnetic system, and single-layer PtCl$_3$ was predicted as a platform for realizing this state. Here, we perform an extensive search of 2D PtCl$_3$ structures, by using the particle swarm optimization technique and density functional theory calculation. We show that the desired PtCl$_3$ phase corresponds to the most stable one at its stoichiometry. The 2D structure also possesses good thermal stability up to 600 K. We suggest SnS$_2$ as a substrate for the growth of 2D PtCl$_3$, which has excellent lattice matching and preserves the WHS state in PtCl$_3$. We find that uniaxial strains along the zigzag direction maintain the WHS state, whereas small strains along the armchair direction drives a topological phase transition from the WHS to a quantum anomalous Hall (QAH) insulator phase. Furthermore, we study bilayer PtCl$_3$ and show that the stacking configuration has strong impact on the magnetism and the electronic band structure. Particularly, the $AA'$ stacked bilayer PtCl$_3$ realizes an interesting topological state -- the 2D antiferromagnetic mirror Chern insulator, which has a pair of topological gapless edge bands. Our work provides guidance for the experimental realization of 2D PtCl$_3$ and will facilitate the study of 2D magnetic topological states, including WHS, QAH insulator, and magnetic mirror Chern insulator states.
更多查看译文
关键词
monolayer,bilayer,magnetism,band topology,<mmlmath xmlnsmml=http//wwww3org/1998/math/mathml><mmlmsub><mmlmi>ptcl</mmlmi><mmlmn>3</mmlmn></mmlmsub></mmlmath>
AI 理解论文
溯源树
样例
![](https://originalfileserver.aminer.cn/sys/aminer/pubs/mrt_preview.jpeg)
生成溯源树,研究论文发展脉络
Chat Paper
正在生成论文摘要