First-principles study on pressure-induced superconductivity and structural design on transition metal diborides
Chao Zhou,
Hongyu Yu,
Zihan Zhang
et al.
Abstract:Recent experiments on α-MoB2 with MgB2-type structure achieved superconductivity at ∼32 K under 90 GPa, the highest among transition-metal diborides, rekindling interest in their superconducting properties. Our study systematically investigates the band structures of AlB2-type transition metal diborides. We found that the superior superconductivity of MoB2, WB2, and TcB2 correlates with their von Hove singularities near the Fermi level (EF), potentially linked to electron–phonon coupling. These three diborides… Show more
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