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