The ferromagnetic and half-metallic properties of the layered organic–inorganic hybrid Fe[CH3(CH2)2PO3(H2O)]

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[CH3(CH2)2PO3(H2O)]. 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 μB, which is mainly from Fe(II) ion. By analysis of the band structure, we find that the compound has half-metallic properties.