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

Abstract While it was recently found that La2VTcO6 and La2VCuO6 are promising candidates for half-metallic antiferromagnets (HM-AFM), the search continues for other potential candidates of HM-AFM in the double perovskites structure La 2 BB ′ O 6 (B, B ′ = transition metal). La2VReO6 is found to be a nearly HM-AFM. Furthermore, considering correlation and spin–orbital 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.