Half-metallic property induced by double exchange interaction in the double perovskite Bi2BB'O6 (B, B0 = 3d transitional metal) via first-principles calculations

Hong Zong Lin, Chia Yang Hu, Po Han Lee*, Albert Zhong Ze Yan, Wen Fang Wu, Yang Fang Chen, Yin Kuo Wang

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)


In this paper, we identify three possible candidate series of half-metals (HM) from Bi-based double perovskites Bi2BB'O6 (BB' = transition metal ions) through calculations utilizing the density functional theory (DFT) and full-structural optimization, in which the generalized gradient approximation (GGA) and the strong correlation effect (GGA + U) are considered. After observing the candidate materials under four types of magnetic states, i.e., ferromagnetic (FM), ferrimagnetic (FiM), antiferromagnetic (AF), and nonmagnetic (NM), we found eight promising candidates for half-metallic materials. Under the GGA scheme, there are three ferromagnetic-half-metal (FM-HM) materials, Bi2CrCoO6, Bi2CrNiO6 and Bi2FeNiO6, and three FiM-HM materials, Bi2FeZnO6, Bi2CrZnO6 and Bi2CoZnO6. With implementation of the Coulomb interaction correction (GGA + U), we find two stable half-metallic materials: Bi2CrNiO6 and Bi2CrZnO6. We determine that the stability of some of these materials are tied to the double exchange interaction, an indirect interaction within the higher powers of localized spin interaction among transition metals via oxygen ions. Found in half-metallic materials, and especially those in the ferromagnetic (FM) state, the double exchange interaction is recognized in the FM-HM materials Bi2CrCoO6 and Bi2FeNiO6.

Original languageEnglish
Article number1844
Issue number11
Publication statusPublished - 2019 Jun 1


  • Double exchange
  • Double perovskite
  • Ferrimagnetic state
  • First-principle calculations
  • Half-metal

ASJC Scopus subject areas

  • Materials Science(all)


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