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.
- Double perovskites structure
- First-principle density functional theory
- Half-metallic material
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics