Magnetic and electronic structures of Ba2MnMoO6 from first-principles calculations

The magnetic and electronic properties of Ba2MnMoO6 are investigated by using the full-potential linearized augmented plane-wave method, with both generalized gradient approximations (GGA) and GGA + U approaches. The calculated results indicate that parameter U plays a vital role in the electronic structure characterization. The ground state is found to be antiferromagnetic and insulating. In terms of the Heisenberg model, the nearest-neighbor and the next-nearest-neighbor magnetic interaction parameters are determined to be J1 = −1.17 meV and J2 = −0.87 meV. The valence states of Mn and Mo are suggested to be divalent and hexavalent respectively, in agreement with the experimental data.