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

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 La2BB′O6La2BB′O6 (B  , B′=transitionB′=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.