Dynamical mean-field theory study of a ferromagnetic CrI3 monolayer

TL;DR

This study uses DFT + DMFT to analyze the electronic and magnetic properties of ferromagnetic CrI3 monolayers, revealing strong spin-dependent correlations and tunability via hole-doping.

Contribution

It is the first to apply DFT + DMFT to monolayer CrI3, highlighting spin-dependent correlations and doping effects on its electronic structure.

Findings

Magnetic susceptibility follows Curie's law.

Strong spin-dependent electronic correlations observed.

Electronic and magnetic properties are tunable by hole-doping.

Abstract

We have employed one of the well-known many-body techniques, density functional theory plus dynamical mean-field theory (DFT + DMFT), to investigate the electronic structure of ferromagnetic monolayer CrI3 as a function of temperature and hole-doping concentration. The computed magnetic susceptibility follows the Curie's law, indicating that the ferromagnetism of monolayer CrI3 originates from localized magnetic moments of Cr atoms rather than Stoner-type itinerant ones. The DFT + DMFT calculations show a different coherent temperature for each spin component, demonstrating apparent strong spin-dependent electronic correlation effects in monolayer CrI3. Furthermore, we have explored the doping-dependent electronic structure of monolayer CrI3 and found that its electronic and magnetic properties are easily tunable by the hole-doping.