Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
8158353 | Journal of Magnetism and Magnetic Materials | 2013 | 5 Pages |
Abstract
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 Sr2ZnCoO6 becomes a conductor in GGA+U scheme. We suggest that the double exchange interaction dominates the half metallicity and magnetism in these materials.
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Authors
Y.P. Liu, H.R. Fuh, Y.K. Wang,