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First-Principle Calculations of Half-Metallic Double Perovskite La2BB´O6(B,B´=3d transition metal)
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- Journal:
- Communications in Computational Physics / Volume 14 / Issue 1 / July 2013
- Published online by Cambridge University Press:
- 03 June 2015, pp. 174-185
- Print publication:
- July 2013
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- Article
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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
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 FMHM materials (La2ScNiO6, La2CrCoO6, and La2CrNiO6) and 3 FiM-HM materials (La2VFeO6, La2ZnCoO6, and La2TiCoO6).
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