The ferromagnetic and half-metallic properties of the layered organic–inorganic hybrid Fe[CH 3(CH 2) 2PO 3(H 2O)]

• Published in: Journal of magnetism and magnetic materials Vol. 320; no. 15; pp. 2074 - 2077
• Main Authors: Yao, K.L., Wang, Z.W., Liu, Z.L., Fan, S.W.
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier B.V 01.08.2008; Elsevier Science
• Subjects: Condensed matter: electronic structure, electrical, magnetic, and optical properties; DFT; Electron density of states and band structure of crystalline solids; Electron states; Electronic structure; Exact sciences and technology; Ferromagnet; Half-metallic property; Magnetic properties and materials; Nonmetallic ferromagnetic materials; Physics; Studies of specific magnetic materials; 71.20.−b; 71.15.−m; Half-metallic property; Electronic structure; DFT; 75.50.−y; Ferromagnet; Band structure; Ground states; Ferromagnetic materials; Magnetic moments; DFT; Ferromagnet; Electronic structure; Half-metallic property; Electronic density of states; APW calculations; Iron complexes; 71.20.-b; 75.50.-y; 71.15.-m; Density functional method; Semimetals; Phosphato complex; Ferromagnetism
• ISSN: 0304-8853
• DOI: 10.1016/j.jmmm.2008.03.027

The density-functional theory (DFT) within the full potential linearized augmented plane wave (FPLAPW) method was applied to study the layered organic–inorganic hybrid Fe[CH 3(CH 2) 2PO 3(H 2O)]. The relative stability of the ground state, the electronic band structure, the magnetic and the conducting properties were investigated. The calculations reveal that the compound has a stable ferromagnetic ground state and the spin magnetic moment per molecule is about 4.0 μ B, which is mainly from Fe(II) ion. By analysis of the band structure, we find that the compound has half-metallic properties.