Computationally efficient method for calculating electron-phonon coupling for high-throughput superconductivity screening
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 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 ${\mathrm{MgB}}_{2}$, ${\mathrm{H}}_{3}\mathrm{S}$ and other hydrides as examples.
Authors
- Rohit P. Prasankumar (ORCID: https://orcid.org/0000-0003-0902-2831)
- Ilya Elfimov (ORCID: https://orcid.org/0000-0003-2945-4244)
- Oliver A. Dicks (ORCID: https://orcid.org/0000-0001-6837-0516)
- Kateryna Foyevtsova (ORCID: https://orcid.org/0000-0002-2462-4219)
- G. A. Sawatzky (ORCID: https://orcid.org/0000-0003-1265-2770)
Institutions
- University of British Columbia (CA)
- Intellectual Ventures (United States) (US)
Publication Details
- Journal
- Physical review. B./Physical review. B
- Published
- 2024-11-21
- DOI
- https://doi.org/10.1103/physrevb.110.184517
- Citations
- 1
- Primary Topic
- Superconductivity in MgB2 and Alloys
- Type
- article
- Field-Weighted Citation Impact
- 0.31
Funders
- Engineering and Physical Sciences Research Council