Electronic structure of the ferromagnetic superconductor UCoGe from first principles

TL;DR

This paper investigates the electronic structure of the ferromagnetic superconductor UCoGe using first-principles calculations, revealing the orbital contributions to its magnetism and comparing it with a similar compound.

Contribution

It provides a detailed first-principles analysis of UCoGe's electronic and magnetic structure, highlighting the orbital origins of magnetism and ruling out non-collinear magnetism.

Findings

U-5f orbital dominates the DOS at the Fermi level

Magnetic moment mainly from Co-3d orbital

Non-collinear magnetism likely not present in UCoGe

Abstract

The superconductor UCoGe is analyzed with electronic structure calculations using Linearized Augmented Plane Wave method based on Density Functional Theory. Ferromagnetic and antiferromagnetic calculations with and without correlations (via LDA+U) were done. In this compound the Fermi level is situated in a region where the main contribution to DOS comes from the U-5f orbital. The magnetic moment is mainly due to the Co-3d orbital with a small contribution from the U-5f orbital. The possibility of fully non-collinear magnetism in this compound seems to be ruled out. These results are compared with the isostructural compound URhGe, in this case the magnetism comes mostly from the U-5f orbital.