Electronic and Microscopic Properties of Spin ½ System, CuInO(VO4)

Abstract

We present first principles density functional theory (DFT) calculations within the generalized gradient approximation for the exchange-correlation functional in order to gain microscopic understanding, electronic and microscopic properties of CuInO(VO4). We discuss explicitly the electronic properties, nature of the exchange paths and estimate magnetic exchange interactions. Focusing on the calculated magnetic interactions and electronic structure of CuInO(VO4) puts it in the class of weakly coupled low dimensional antiferromagnetic tetramer with spin S=1/2.