Towards in silico mining for superconductors – Cutting the Gordian knot
Artikel i vetenskaplig tidskrift, 2023

Utilizing the random forest model, feasibility of training machine learning regressor models to predict critical temperatures of superconductivity from Density Functional Theory (DFT) based electronic band structures is explored. This complementarity between experiment and theory draws inspiration from the merging of Kohn-Sham and Bogoliubov-De Gennes equations [W. Kohn, W, EKU Gross, and LN Oliveira, Int. J. of Quant. Chem., 36(23), 611–615 (1989)]. Features in the Kohn-Sham Density Functional Theory band structure away from EF becoming decisive for the superconducting gap demonstrates this divide-and-conquer physical understanding. Not committing to any microscopic mechanism for the SC at this stage, it implies that in different classes of materials, different electronic features are responsible for the superconductivity. However, training on known members of a class, the performance of new members may be predicted. The method is validated for the A15 materials, including both binary A3X and ternary A6XY intermetallics, A = V, Nb, demonstrating that the two do indeed belong to the same class of superconductors.

Machine learning

A15 superconductors

Band structure

Random forest regression

K-resolved density of states

Density functional theory

Författare

Vedad Babic

Chalmers, Kemi och kemiteknik, Energi och material

Itai Panas

Chalmers, Kemi och kemiteknik, Energi och material

Physica C: Superconductivity and its Applications

0921-4534 (ISSN)

Vol. 604 1354187

Ämneskategorier

Annan fysik

Teoretisk kemi

Den kondenserade materiens fysik

DOI

10.1016/j.physc.2022.1354187

Mer information

Senast uppdaterat

2022-12-19