Volume 14, Issue 1
First-Principle Calculations of Half-Metallic Double Perovskite La2BB'O6 (B,B'= 3d Transition Metal)

Y. P. Liu ,  S. H. Chen ,  H. R. Fuh and Y. K. Wang


Commun. Comput. Phys., 14 (2013), pp. 174-185.

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  • 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 (C102 ) combinational possibilities. Considering 4typesof magneticstates, 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).

  • History

Published online: 2014-07

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