About the ground state structure and superconductivity of the [formula omitted] compound

Abstract

In the present investigation, based on density functional theory computational approach, we show how the experimentally accepted AlB2-like structure of the SrAlGe compound is suggested to be dynamically unstable at 0 K. We propose a stable configuration that is deduced from the detailed analysis of the phonon spectrum with a doubled unit cell and buckled AlGe layers. It allows to closely reproduce the experimental critical superconducting temperature assuming a phonon mediated superconductivity as described within BCS theory. A soft puckering mode is identified both as the cause for the structural instability and as the main contributor in the electron-phonon coupling constant. From the detailed study of the electronic structure, we show how a peierls-like distortion with the crystal symmetry lowering, affecting mainly the Al-pz orbitals, is correlated with the puckering and with the electron-phonon coupling mechanism.