Half-metallic behavior and electronic structure of Sr2CrMoO6 magnetic system

• Published in: Physica. B, Condensed matter Vol. 398; no. 2; pp. 208 - 211
• Main Authors: BONILLA, C. M, LANDINEZ TELLEZ, D. A, ARBEY RODRIGUEZ, J, VERA LOPEZ, E, ROA-ROJAS, J
• Format: Conference Proceeding Journal Article
• Language: English
• Published: Amsterdam Elsevier 01.09.2007
• Subjects: Condensed matter: electronic structure, electrical, magnetic, and optical properties; Electron density of states and band structure of crystalline solids; Electron states; Exact sciences and technology; Other inorganic compounds; Physics; Metallic conduction; Perovskites; Hybridization; Molybdates; APW calculations; Half-metallic; Ab initio calculations; SFKT model; Electronic structure; Density functional method; Semimetals; Generalized gradient approximation; Ab initio calculations; 71.15.Mb; 74.25.Ha; 75.25.+z; Magnetic properties
• ISSN: 0921-4526; 1873-2135
• DOI: 10.1016/j.physb.2007.04.078

Complex perovskite materials with the A2BB'O6 formula have been recently studied because of their peculiar magnetic and electronic properties. The origin of magnetism in the double perovskite Sr2FeMoO6 brought these properties again into discussion. Recently, a new interaction mechanism was proposed for cases in which the hybridization of 3d and 2p levels of Mo with the 3d Fe levels is responsible for the half-metallic behavior in the Sr2FeMoO6 material. We report on LAPW ab initio calculations within the generalized gradient approximation (GGA) to density functional theory (DFT) for another double perovskite, namely, Sr2CrMoO6. Our results show that this is also a half-metallic system. We correlate our results with an extension of the recent model proposed by Sarma to explain the conduction mechanism in this compound.