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, $0.2\sim 0.3$ hole-doped CuAlO${}_2$ can become a phonon-mediated high-$T_c$ superconductor with $T_c\sim 50$ 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.

11pages, 7figures

References in corpus (1)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials

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