First-Principle Calculations of Half-Metallic Double Perovskite La2BB'O6 (B,B'= 3d transition metal)

Abstract

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 ($C_2^{10}$) combinational possibilities. Considering 4 types of magnetic 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, La₂CrNiO₆, La₂VScO₆, La₂VZnO₆, and La₂VNiO₆) and 7 FiM-HM materials (La₂VFeO₆, La₂ZnCoO₆, La₂TiCoO₆, La₂CrZnO₆, La₂CrMnO₆, La₂ScFeO₆, and La₂TiMnO₆) are found. Considering the correlation effect (GGA+U), there are 6 possible half-metallic stable, surviving (HM) materials containing 3 FM-HM materials (La₂ScNiO₆, La₂CrCoO₆, and La₂CrNiO₆) and 3 FiM-HM materials (La₂VFeO₆, La₂ZnCoO₆, and La₂TiCoO₆).