Half-metallic antiferromagnetic behavior of double perovskite Sr2OsMoO6: First principle calculations

• Published in: Journal of magnetism and magnetic materials 2013-11, Vol.345, p.195-200
• Main Authors: LAMRANI, A. Fakhim, OUCHRI, M, BENYOUSSEF, A, BELAICHE, M, LOULIDI, M
• Format: Article
• Language: English
• Subjects: Antiferromagnetism; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Domain effects, magnetization curves, and hysteresis; Electron density of states and band structure of crystalline solids; Electron states; Electronic structure; Exact sciences and technology; Exchange and superexchange interactions; Fermi level; Fermi surfaces; Magnetic properties and materials; Magnetically ordered materials: other intrinsic properties; Magnetization; Magnetization curves, magnetization reversal, hysteresis, barkhausen and related effects; Mathematical analysis; Other inorganic compounds; Perovskite structure; Perovskites; Physics
• ISSN: 0304-8853
• DOI: 10.1016/j.jmmm.2013.06.029

Electronic structure calculations based on density functional theory within the generalized gradient approximation for double perovskite Sr2FeMoO6 and Sr2OsMoO6 have been performed using the accurate full potential augmented spherical wave method. By substituting Fe atoms by Os in the double perovskite structure oxides we have shown that it is possible to realize half-metallic antiferromagnets with 100% spin polarization of the conduction electrons crossing the Fermi level, without showing a net magnetization. To support our results, GGA+U electronic structure calculations have been performed showing that the half-metallic antiferromagnetic state still persists. We conclude that the origin of the antiferromagnetism in Sr2OsMoO6 may be attributed to both superexchange and generalized double exchange mechanisms via the B(3d,5d) less than or equal to (2p)aBa2(4d) coupling.