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


研究成果: 雜誌貢獻期刊論文同行評審

6 引文 斯高帕斯(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.

出版狀態已發佈 - 2019 六月 1

ASJC Scopus subject areas

  • 材料科學(全部)


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