1 Beijing Key Laboratory of Optoelectronic Functional Materials & Micro-Nano Devices, School of Physics, Renmin University of China, Beijing 100872, China; 2 Key Laboratory of Quantum State Construction and Manipulation (Ministry of Education), Renmin University of China, Beijing 100872, China; 3 Beijing No. 35 High School, Beijing 100037, China; 4 College of Physics and Electronic Engineering, Sichuan Normal University, Chengdu 610101, China
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 "13" 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 "13" strategy, offering a promising approach to uncovering low-dimensional kagome materials and advancing the exploration of their quantum phenomena.
(Magnetic properties of monolayers and thin films)
Fund: We gratefully acknowledge the financial support from the National Key Research & Development Program of China (Grant No. 2023YFA1406500), the National Natural Science Foundation of China (Grant Nos. 12104504, 52461160327 and 92477205), the Fundamental Research Funds for the Central Universities, and the Research Funds of Renmin University of China [Grant Nos. 22XNKJ30 (W.J.) and 24XNKJ17 (C.W.)].
Corresponding Authors:
Cong Wang, Wei Ji
E-mail: wcphys@ruc.edu.cn;wji@ruc.edu.cn
Cite this article:
Renhong Wang(王人宏), Cong Wang(王聪), Ruixuan Li(李睿宣), Deping Guo(郭的坪), Jiaqi Dai(戴佳琦), Canbo Zong(宗灿波), Weihan Zhang(张伟涵), and Wei Ji(季威) High-throughput discovery of kagome materials in transition metal oxide monolayers 2025 Chin. Phys. B 34 046801
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