Computational Materials Design for High Critical Temperature Superconductivity in Hole-Doped Delafossite CuAlO$_2$: Transparent Superconductors

Abstract

We have calculated the superconducting critical temperature $T_c$ of hole-doped delafossite CuAlO$_2$ based on the first-principles calculations. According our calculation, $0.2\sim0.3$ hole-doped CuAlO$_2$ can become a phonon-mediated high-$T_c$ superconductor with $T_c\sim50$ K. In the hole-doped CuAlO$_2$, the A$_1$L$_1$ phonon mode that stretches O-Cu-O dumbbell has a strong electron-phonon interaction with electrons of the flat band in Cu 3d$_{3z^2-r^2}$ and the O 2p$_z$ anti-bonding $\pi$-band.