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First-principles Calculation of Superconductivity in Hole-doped LiBC: $T_c=65$ K

J. K. Dewhurst·S. Sharma·C. Ambrosch-Draxl·B. Johansson
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Abstract

The lattice dynamical properties of Li$_x$BC are calculated for several values of $x$ using density functional perturbation theory. We find that the electron-phonon coupling parameter $λ$ increases monotonically with decreasing $x$ to a maximum value of 1.4 for $x=0.125$ owing to the increasing radius of multiply-nested Fermi surface cylinders. The B-C bond-stretching phonon modes have frequencies which are 28% higher than the equivalent modes in MgB$_2$. This combination results in a $T_c$ of about 65 K for $x=0.5$.

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J. K. Dewhurst, S. Sharma, C. Ambrosch-Draxl, B. Johansson. 2002-10-31. First-principles Calculation of Superconductivity in Hole-doped LiBC: $T_c=65$ K. https://doi.org/10.1103/physrevb.68.020504

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