Electronic structures and magnetic properties of LaAVMoO6 (A = Ca, Sr, Ba):: Investigation of possible half-metallic antiferromagnets -: art. no. 052405

We have investigated electronic structures and magnetic properties of double perovskite LaAVMoO(6) (A = Ca, Sr, Ba). The normal metallic and ferrimagnetic states are found to be ground states, contrary to the experimental speculation of possible candidates for a half-metallic antiferromagnet. We have shown that the metallic and ferrimagnetic nature of LaAVMoO(6) is very robust regardless of divalent ion replacement at A site (A = Ca, Sr, Ba), the Coulomb correlation interaction, and superlattice stackings. On the other hand, we have found that the oxygen site relaxation would lead to the nearly half-metallic electronic structure but still in the ferrimagnetic state.