Electronic structures and magnetic properties of $\mathrm{La}A\mathrm{V}\mathrm{Mo}{\mathrm{O}}_{6}$ $(A=\mathrm{Ca},\mathrm{Sr},\mathrm{Ba})$: Investigation of possible half-metallic antiferromagnets

Electronic structures and magnetic properties of $La A V Mo O_{6}$ $(A = Ca, Sr, Ba)$ : Investigation of possible half-metallic antiferromagnets

Min Sik Park and B. I. Min

Phys. Rev. B 71, 052405 – Published 18 February 2005

Abstract

We have investigated electronic structures and magnetic properties of double perovskite $La A V Mo O_{6}$ $(A = Ca, Sr, Ba)$ . 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 $La A V Mo O_{6}$ 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.