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Updated: Aug 23, 2025

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
High-Throughput Screening of Strong Electron-Phonon Couplings in Ternary Metal Diborides
Renhai Wang1, Yang Sun2,3, Feng Zhang2,4
1School of Physics and Optoelectronic Engineering, Guangdong University of Technology, Guangzhou510006, China.
Abstract:
We perform a high-throughput screening on phonon-mediated superconductivity in a ternary metal diboride structure with alkali, alkaline earth, and transition metals. We find 17 ground states and 78 low-energy metastable phases. From fast calculations of zone-center electron-phonon coupling, 43 compounds are revealed to show electron-phonon coupling strength higher than that of MgB2. An anticorrelation between the energetic stability and electron-phonon coupling strength is identified. We suggest two phases, i.e., Li3ZrB8 and Ca3YB8, to be synthesized, which show reasonable energetic stability and superconducting critical temperature.
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