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High-Throughput Screening of Bulk Boride Superconductors with Honeycomb-Ruby Frameworks
Yanwei Liang1, Jiawei Chen1, Yaohai Huang1
1School of Physics and Optoelectronic Engineering, Guangdong University of Technology, Guangzhou, Guangdong 510006, China.
Inorganic Chemistry
|March 4, 2026
Summary
Researchers discovered new layered metal borides, a promising class of superconductors. They identified 38 stable compounds with high superconducting transition temperatures (Tc), reaching up to 28.9 K, using machine learning and first-principles calculations.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Solid-State Chemistry
Background:
- Metal borides are promising candidates for phonon-mediated superconductors.
- Discovering new bulk phases with high superconducting transition temperatures (Tc) beyond MgB2-type structures is challenging.
Purpose of the Study:
- To propose a new structural prototype for layered borides.
- To screen a large number of potential boride superconductors using computational methods.
- To identify stable boride compounds with high Tc.
Main Methods:
- Developed a novel honeycomb-ruby-honeycomb trilayer boron framework.
- Employed a machine learning interatomic potential-accelerated high-throughput screening workflow.
- Utilized first-principles calculations for validation and analysis.
Main Results:
- Screened over 120,000 candidates, identifying 38 dynamically stable, near-hull compounds.
- Achieved a maximum superconducting transition temperature (Tc) of 28.9 K for LiTiRuB18.
- Found a strong positive correlation between Tc and the B-p density of states at the Fermi surface.
Conclusions:
- Expanded the structural diversity of layered borides.
- Established an efficient data-driven route for discovering bulk boride superconductors at ambient pressure.
- Highlighted the role of metal-regulated soft B-M hybrid modes in electron-phonon coupling.
