First-principle calculations of half-metallicdouble perovskite La ₂BB'O₆ (B,B'=3d transition metal)

In this paper, we present calculations based on density functional theory using generalized gradient approximation (GGA) in double perovskite structure La₂BB'O₆ (B,B' = 3d transition metal) out of 45 (C ¹⁰ ₂ ) combinational possibilities. Considering 4 types ofmagnetic states, namely, ferromagnetic (FM), ferrimagnetic (FiM), antiferromagnetics (AF), and nonmagnetic (NM) with full structure optimization, 13 possible surviving, stable FM/FiM-HM materials containing 6 FM-HM materials (La₂ScNiO₆, La₂CrCoO₆, La ₂CrNiO₆, La₂VScO₆, La ₂VZnO₆, and La₂VNiO₆) and 7 FiM-HM materials (La₂VFeO₆, La₂ZnCoO₆, La₂TiCoO₆, La₂CrZnO₆, La ₂CrMnO₆, La₂ScFeO₆, and La ₂TiMnO₆) are found. Considering the correlation effect (GGA+U), there are 6 possible half-metallic stable, surviving (HM) materials containing 3 FMHM materials (La₂ScNiO₆, La ₂CrCoO₆, and La₂CrNiO₆) and 3 FiM-HM materials (La₂VFeO₆, La₂ZnCoO₆, and La₂TiCoO₆).