Half-metallic antiferromagnets in double perovskites: LaAVRuO$_6$ (A=Ca, Sr, and Ba)

Abstract

Based on the theoretical exploration of electronic structures, we propose that the ordered double perovskites LaAVRuO$_6$ and LaVO$_3$/ARuO$_3$ (001) superlattice (A = Ca, Sr and Ba) are strong candidates for half-metallic (HM) antiferromagnets (AFMs). %LaAVRuO$_6$ and LaVO$_3$/ARuO$_3$ have the %100% spin polarizations at the Fermi level but with zero %total magnetic moments. We have shown that the HM-AFM nature in LaAVRuO$_6$ is very robust regardless of (i) divalent ion replacement at A-sites, (ii) oxygen site relaxation, (iii) the inclusion of the Coulomb correlation, and (iv) cation disorder. A type of the double exchange interaction is expected to be responsible for the half-metallicity and the antiferromagnetism in these systems.