Effect of Hubbard U on the electronic and magnetic properties of Ca[formula omitted]VMoO[formula omitted] double perovskite

Abstract

In this work, we have studied the detailed electronic and magnetic properties of Ca2VMoO6 double perovskite using the density functional theory (DFT). We have also considered the Hubbard potential (DFT+U) in our calculations and studied its effect on the electronic and magnetic properties of the compound. The electronic properties, that is, the density of states and band structures reveal that the compound is a half-metal. The reason for the metallic behavior of the compound is due to the competitive interaction between crystal field splitting and exchange splitting in the Mo d-states. The different possible magnetic phases of the compound are discussed and using the minimum energy principle with GGA and GGA+U formalism, the stable magnetic phase of the compound is found to be ferromagnetic.