Monolayer and bilayer PtCl${}_3$: Energetics, magnetism, and band topology

Abstract

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 $A{A}^{\prime }$ 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.

References in corpus (35)

• Topological Insulators
• Topological insulators and superconductors
• 2D materials and van der Waals heterostructures
• Layer-dependent Ferromagnetism in a van der Waals Crystal down to the Monolayer Limit
• Discovery of intrinsic ferromagnetism in 2D van der Waals crystals
• Correlated Insulator Behaviour at Half-Filling in Magic Angle Graphene Superlattices
• Maximally-localized generalized Wannier functions for composite energy bands
• Weyl and Dirac Semimetals in Three Dimensional Solids
• Experimental Observation of the Quantum Anomalous Hall Effect in a Magnetic Topological Insulator
• Moire bands in twisted double-layer graphene
• CALYPSO: a method for crystal structure prediction
• Crystal Structure Prediction via Particle Swarm Optimization
• WannierTools: An open-source software package for novel topological materials
• Bandgap Engineering of Strained Monolayer and Bilayer MoS2
• Quantized Anomalous Hall Effect in Magnetic Topological Insulators
• Magnetic-field-induced quantized anomalous Hall effect in intrinsic magnetic topological insulator MnBi${}_2$Te${}_4$
• Colloquium: Topological Band Theory
• Topological Crystalline Insulators in the SnTe Material Class
• Observation of Van Hove singularities in twisted graphene layers
• Prediction and observation of the first antiferromagnetic topological insulator
• Intrinsic magnetic topological insulators in van der Waals layered MnBi${}_2$Te${}_4$-family materials
• Ising-Type Magnetic Ordering in Atomically Thin FePS3
• Experimental realization of a topological crystalline insulator in SnTe
• Atomistic spin model simulations of magnetic nanomaterials
• Room Temperature Intrinsic Ferromagnetism in Epitaxial Manganese Selenide Films in the Monolayer Limit
• Surface States of the Topological Insulator Bi_{1-x}Sb_x
• Unique thickness-dependent properties of the van der Waals interlayer antiferromagnet $\mathrm{MnB}{\mathrm{i}}_2\mathrm{T}{\mathrm{e}}_4$ films
• Twistable electronics with dynamically rotatable heterostructures
• Topological Phases in Two-Dimensional Materials: A Brief Review
• Progress and prospects in magnetic topological materials
• High-throughput calculations of magnetic topological materials
• Magnetic Topological Quantum Chemistry
• Two-dimensional Weyl Half Semimetal and Tunable Quantum Anomalous Hall Effect in Monolayer PtCl${}_3$
• Two-dimensional topological semimetals
• Two-dimensional topological materials discovery by symmetry-indicator method

Cited by in corpus (2)

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• In-plane magnetization orientation driven topological phase transition in OsCl${}_3$ monolayer