Electronic and magnetic properties of VOCl/FeOCl antiferromagnetic heterobilayers

TL;DR

This study investigates the electronic and magnetic properties of VOCl/FeOCl heterobilayers, revealing preserved magnetic order, weak interlayer coupling, and potential for hybrid magnon modes, using advanced DFT calculations.

Contribution

It introduces the first detailed theoretical analysis of VOCl/FeOCl heterobilayers, highlighting their magnetic coupling and electronic structure.

Findings

Interlayer coupling is weak and ferromagnetic.

Magnetic order of monolayers is preserved in heterobilayers.

Type II band alignment with spin-splitting observed.

Abstract

We study the electronic properties of the heterobilayer of vanadium and iron oxychlorides, VOCl and FeOCl, two layered air stable van der Waals insulating oxides with different types of antiferromagnetic order in bulk: VOCl monolayers are ferromagnetic (FM) whereas the FeOCl monolayers are antiferromagnetic (AF). We use density functional theory (DFT) calculations, with Hubbard correction that is found to be needed to describe correctly the insulating nature of these compounds. We compute the magnetic anisotropy and propose a spin model Hamiltonian. Our calculations show that interlayer coupling in weak and ferromagnetic so that magnetic order of the monolayers is preserved in the heterobilayers providing thereby a van der Waals heterostructure that combines two monolayers with different magnetic order. Interlayer exchange should lead both to exchange bias and to the emergence of hybrid collective modes that that combine FM and AF magnons. The energy band of the heterobilayer show a type II band alignment, and feature spin-splitting of the states of the AF layer due to the breaking of the inversion symmetry.