材料期刊网

We present first-principles calculations of the magnetic properties of the organic compounds Fe[CH3PO3] (.) H2O 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[CH3PO3] (.) H2O are calculated. The calculation revealed that Fe[CH3PO3] (.) H2O 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 mu(B) per molecule, which comes mainly from Fe and O-4. (c) 2005 Elsevier B.V. All rights reserved.