Structure searches and superconductor discovery in XB₂ (X = Sc, Ti, V, Cr, and Tc)

Jingjing Meng,Pengyu Zheng,Yiran Peng, Rui Liu, Ying Yang,Zhiping Yin

RSC Advances（2024）

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摘要

With extensive structure searches for XB2 (X = Sc, Ti, V, Cr, and Tc) under pressures up to 100 GPa, we uncovered that the crystal structures of these compounds with the lowest enthalpy have the same space group (P6/mmm) as MgB2 at ambient pressure.

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Structure searches and superconductor discovery in XB2 (X = Sc, Ti, V, Cr, and Tc)

Structure searches and superconductor discovery in XB₂ (X = Sc, Ti, V, Cr, and Tc)