A Study of Electronic and Magnetic Properties of Transition Metal Trihalides

TL;DR

This study investigates the electronic and magnetic properties of transition metal trihalides VCl3, VBr3, CrCl3, and CrBr3 using density functional theory, highlighting the influence of symmetry on their magnetic moments and electronic behavior.

Contribution

It provides detailed computational analysis of how symmetry affects electronic and magnetic properties in transition metal trihalides, which was not extensively studied before.

Findings

CrX3 have a bandgap around 2 eV

V-based systems exhibit half-metallic properties

Magnetic moments vary significantly with symmetry

Abstract

We present the electronic and magnetic structure calculations of VCl3, VBr3, CrCl3 and CrBr3. The results are obtained by density functional theory with plane wave basis sets. The trihalides generally optimize either in trigonal or monoclinic structures. We have focused on the effect of symmetry on the electronic and magnetic properties of the systems. We have found that magnetic moments change considerably depending on the symmetry. Both CrX3 have shown a bandgap around 2eV while the V-based systems have shown half-metallic properties.