Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5457413 | Solid State Communications | 2016 | 17 Pages |
Abstract
A comprehensive study on crystal, magnetic and electronic structures of ordered double perovskite Ba2CoReO6 was carried out using X-ray powder diffraction (XRD) and superconducting quantum interference device (SQUID). Also, the density functional theory (DFT) calculations were performed by full potential linear muffin-tin orbital (FP-LMTO) method within the localized spin density approximation (LSDA+U) and generalized gradient approximation (GGA+U). At room temperature, the crystal structure of Ba2CoReO6 is face-centered cubic, space group Fm3¯m, containing an almost completely ordered arrangement of CoO6-ReO6 octahedra. Magnetic structure showed an antiferromagnetic (AF) behavior below TN=41 K. The magnetic and electronic structures are consistent with the electronic configurations Co2+(3d7)-Re6+(5d1) having a total spin magnetic moment of about 2.0 µB/f.u. DFT electronic structures predicted half-metallic yields from 3d-t2gâ and 5d-t2gâ through O2â.
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Physical Sciences and Engineering
Materials Science
Materials Science (General)
Authors
M. Musa Saad H.-E., N. Rammeh,