Structural and magnetic investigations on Cu-doped MnV2O6 compound: experiment and theory

Abstract Effects of Cu-doping on the structural and magnetic properties of spin chain compound MnVO6 have been investigated through experimental and theoretical techniques. Significant change in magnetic properties with Cu-doping have been observed. Increasing defects and disorders with Cu-doping which often results in a breaking of infinite chains along b-axis into finite segments play pivotal role towards the decrease in the intrachain exchange interaction. Defects, disorders and hence the chain breaking also affects the magnetic susceptibility of the compound and an increasing Curie tail has been observed. In addition, increasing contribution of orbital moment has been observed with doping. Observation of metamagnetism in both pure and doped compounds is the another key feature observed. First-principles electronic structure calculations have been employed to understand the observed increase in the effective magnetic moment as well as metamagnetism in both pure and doped system.