A Study of Electronic and Magnetic Properties of Transition Metal Trihalides

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.