Study of the half-metallic materials double perovskites Sr 2ZnBO6 (B=Tc, Re, Ru, Os, Co, Pd, and Au) via first-principle calculations

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

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Based on the density functional theory calculations, the structural optimization, magnetic stable phase, and electronic structure of the double perovskites Sr2ZnBO6 (B=Tc, Re, Ru, Os, Co, Pd, and Au) were investigated with full structural optimization by using the generalized gradient approximation (GGA) and by adding the correlation effect (GGA+U). The results indicate that all compounds can be stable half- metallic ferromagnetic materials in the GGA(+U) scheme with a spin splitting eg band of the B ion, which causes half-metallicity at the Fermi level except Sr 2ZnCoO6 becomes a conductor in GGA+U scheme. We suggest that the double exchange interaction dominates the half metallicity and magnetism in these materials.

Original languageEnglish
Pages (from-to)25-29
Number of pages5
JournalJournal of Magnetism and Magnetic Materials
Publication statusPublished - 2013 Jan 1



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

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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