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

TL;DR

This paper introduces a fast, DFT-based frozen phonon method to efficiently screen large materials databases for potential high-temperature superconductors by calculating electron-phonon coupling.

Contribution

The authors present a novel, computationally inexpensive approach for high-throughput screening of materials for superconductivity based on electron-phonon interactions.

Findings

Successfully applied to MgB₂, H₃S, and other hydrides

Requires only DFT electronic band structures and phonon mode displacements

Enables rapid identification of promising superconducting materials

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.