High-Throughput Discovery of Kagome Materials in Transition Metal Oxide Monolayers

Abstract

Kagome materials are known for hosting exotic quantum states, including quantum spin liquids, charge density waves, and unconventional superconductivity. The search for kagome monolayers is driven by their ability to exhibit neat and well-defined kagome bands near the Fermi level, which are more easily realized in the absence of interlayer interactions. However, this absence also destabilizes the monolayer forms of many bulk kagome materials, posing significant challenges to their discovery. In this work, we propose a strategy to address this challenge by utilizing oxygen vacancies in transition metal oxides within a "1+3" design framework. Through high-throughput computational screening of 349 candidate materials, we identified 12 thermodynamically stable kagome monolayers with diverse electronic and magnetic properties. These materials were classified into three categories based on their lattice geometry, symmetry, band gaps, and magnetic configurations. Detailed analysis of three representative monolayers revealed kagome band features near their Fermi levels, with orbital contributions varying between oxygen 2p and transition metal d states. This study demonstrates the feasibility of the "1+3" strategy, offering a promising approach to uncovering low-dimensional kagome materials and advancing the exploration of their quantum phenomena.

References in corpus (15)

• CsV${}_3$Sb${}_5$: a ${\mathbb{Z}}_2$ topological kagome metal with a superconducting ground state
• Roton pair density wave and unconventional strong-coupling superconductivity in a topological kagome metal
• Three-dimensional charge density wave and robust zero-bias conductance peak inside the superconducting vortex core of a kagome superconductor CsV${}_3$Sb${}_5$
• Unusual competition of superconductivity and charge-density-wave state in a compressed topological kagome metal
• Rich Nature of Van Hove Singularities in Kagome Superconductor CsV${}_3$Sb${}_5$
• Double-dome superconductivity under pressure in the V-based Kagome metals AV3Sb5 (A = Rb and K)
• Competing charge-density wave instabilities in the kagome metal ScV${}_6$Sn${}_6$
• Possible Dirac quantum spin liquid in a kagome quantum antiferromagnet YCu${}_3$(OH)${}_6$Br${}_2$[Br${}_x$(OH)${}_{1-x}$]
• Electronic Janus lattice and kagome-like bands in coloring-triangular MoTe2 monolayers
• Two-dimensional Kagome Materials: Theoretical Insights, Experimental Realizations, and Electronic Structures
• Monolayer Kagome Metals AV${}_3$Sb${}_5$
• Discovery and construction of surface kagome electronic states induced by p-d electronic hybridization
• PYATB: An Efficient Python Package for Electronic Structure Calculations Using Ab Initio Tight-Binding Model
• Ferromagnetism and correlated insulating states in monolayer Mo33Te56
• Kagome bands and magnetism in MoTe${}_{2-x}$ kagome monolayers

Cited by in corpus (1)

• Two-dimensional Kagome Materials: Theoretical Insights, Experimental Realizations, and Electronic Structures