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

Abstract

Abstract In this paper, we present calculations based on density functional theory using generalized gradient approximation (GGA) in double perovskite structure La 2 BB ’O 6 ( B,B’ = 3 d transition metal) out of 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 (La 2 ScNiO 6 , La 2 CrCoO 6 , La 2 CrNiO 6 , La 2 VScO 6 , La 2 VZnO 6 , and La 2 VNiO 6 ) and 7 FiM-HM materials (La 2 VFeO 6 , La 2 ZnCoO 6 , La 2 TiCoO 6 , La 2 CrZnO 6 , La 2 CrMnO 6 , La 2 ScFeO 6 , and La 2 TiMnO 6 ) are found. Considering the correlation effect (GGA+U), there are 6 possible half-metallic stable, surviving (HM) materials containing 3 FMHM materials (La 2 ScNiO 6 , La 2 CrCoO 6 , and La 2 CrNiO 6 ) and 3 FiM-HM materials (La 2 VFeO 6 , La 2 ZnCoO 6 , and La 2 TiCoO 6 ).