Electronic and magnetic properties of low dimensional system Co2TeO3Cl2

Abstract

The electronic and magnetic properties of transition metal oxyhalide compound Co2TeO3Cl2 is investigated using first principle calculations within the framework of density functional theory. In order to find underlying spin lattice of this compound, various hopping integrals and exchange interactions are calculated. The calculations reveal that the dominant inter-chain and intra-chain interactions are in ab plane. The exchange path is visualised by Wannier function plotting. The nearest neighbour and next nearest neighbour exchange interactions are antiferromagnetic, making the system frustrated in low dimension. The importance of spin orbit coupling in this compound is also investigated. The spin quantization axis is favoured along the crystallographic b direction.