Electronic correlation, magnetic structure and magnetotransport in few-layer CrI3

TL;DR

This study uses advanced density functional theory methods to analyze the electronic, magnetic, and magnetotransport properties of multilayer CrI3, aligning theoretical predictions with experimental findings.

Contribution

It demonstrates the effectiveness of the DFT+U approach with specific correction schemes in accurately modeling CrI3's properties and magnetic transitions.

Findings

DFT+U accurately reproduces magnetoresistance in CrI3 multilayers.

The correction scheme choice significantly affects band structure and energy calculations.

Magnetic ground state transitions from antiferromagnetic to ferromagnetic under small magnetic fields.

Abstract

Using density functional theory combined with a Hubbard model (DFT+U ), the electronic band structure of CrI3 multilayers, both free-standing and enclosed between graphene contacts, is calculated. We show that the DFT+U approach, together with the 'around mean field' correction scheme, is able to describe the vertical magnetotransport in line with the experimental measurements of magnetoresistance in multi-layered CrI3 enclosed between graphene contacts. Moreover, by interpolating between different double-counting correction schemes, namely the 'around mean field' correction and the fully localized limit, we show their importance for describing both the band structure and the ground-state total energy consistently. Our description of the magnetic exchange interaction is compatible with the experimentally observed antiferromagnetic ground state in the bilayer CrI3 and the transition to a ferromagnetic arrangement in a small external magnetic field. Thus, using spin-polarized DFT+U with an 'around mean field' correction, a consistent overall picture is achieved.