Computationally efficient method for calculating electron-phonon coupling for high-throughput superconductivity search

Abstract

Using a computationally inexpensive frozen phonon approach we have developed a technique which can be used to screen large unit cell materials and systems for enhanced superconducting critical temperatures. The method requires only density functional theory (DFT) calculated electronic band structures of phonon modes corresponding to atomic displacements for various materials. We have applied this method to well known conventional superconductors including MgB$_2$, H$_{3}$S and other hydrides as examples.