First-principle calculation on nearly half-metallic antiferromagnetic behavior of double perovskites La₂VReO₆

While it was recently found that La₂VTcO₆ and La ₂VCuO₆ are promising candidates for half-metallic antiferromagnets (HM-AFM), the search continues for other potential candidates of HM-AFM in the double perovskites structure La2BB′O6 (B, B′=transition metal). La₂VReO₆ is found to be a nearly HM-AFM. Furthermore, considering correlation and spinorbital coupling (SOC) effects in transition metals, it is still nearly a HM-AFM after generalized gradient approximation with correction of on-site Coulomb interaction and SOC calculations, as reported herein.