The electronic structure and the ferromagnetic properties of Fe[CH3PO3]H2O

Abstract We present first-principles calculations of the magnetic properties of the organic compounds Fe[CH 3 PO 3 ]·H 2 O within the framework of density functional theory (DFT) by using the full potential linearized augmented plane wave (FPLAPW) method. The total and the partial density of states (DOS), the band structure, the total energy, and the atomic spin magnetic moment of Fe[CH 3 PO 3 ]·H 2 O are calculated. The calculation revealed that Fe[CH 3 PO 3 ]·H 2 O is a ferromagnetic semiconductor. It has a stable ferromagnetic ground state, which is in agreement with experiment, and the spin magnetic moment is about 6.000 μ B per molecule, which comes mainly from Fe and O 4 .