Title:	Identification of organic superconductors
DNr:	NAISS 2023/22-1304
Project Type:	NAISS Small Compute
Principal Investigator:	Alexander Tyner <alexander.tyner@su.se>
Affiliation:	NORDITA
Duration:	2023-12-05 – 2025-01-01
Classification:	10304
Keywords:

Abstract

There exist numerous potential benefits to identifying organic materials which can replicate the electronic properties of inorganic systems, particularly rare-earth metals which are costly to obtain and pose environmental risks. Superconductivity is one such electronic property which has recently been identified in metal organic frameworks (MOFs). This motivates a search for superconducting MOFS within the organic material database (OMDB) developed by the theoretical quantum matter group at NORDITA. The OMDB is the largest database of organic materials, containing over 40000 entries. We will use density functional theory and the Quantum Espresso software package to screen the ~100 suitable MOFs within the OMDB and identify superconductor candidates by computing the electron-phonon coupling coefficient. We isolate this quantity as a large electron-phonon coupling coefficient correlates directly with the potential for superconductivity.