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

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

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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 (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).

Original languageEnglish
Pages (from-to)174-185
Number of pages12
JournalCommunications in Computational Physics
Volume14
Issue number1
DOIs
Publication statusPublished - 2013 Jul

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Keywords

  • Double perovskites structure
  • First-principle density functional theory
  • Half-metallic materials

ASJC Scopus subject areas

  • Physics and Astronomy (miscellaneous)

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