The electronic structure and magnetic properties of metallic antiferromagnetic Co[(CH 3PO 3)(H 2O)] studied by first-principles calculations

Abstract

The electronic structure, the metallic and magnetic properties of metal phosphonate Co[(CH 3PO 3)(H 2O)] have been studied by first-principles calculations, which were based on the density-functional theory (DFT) and the full potential linearized augmented plane wave (FPLAPW) method. The total energy, the spin magnetic moments and the density of the states (DOS) were all calculated. The calculations reveal that the compound Co[(CH 3PO 3)(H 2O)] has a stable metallic antiferromagnetic (AFM) ground state and a half-metallic ferromagnetic (FM) metastable state. Based on the spin distribution obtained from calculations, it is found that the spin magnetic moment of the compound is mainly from the Co 2+, with some small contributions from the oxygen, carbon and phosphorus atoms, and the spin magnetic moment per molecule is 5.000 μ B , which is in good agreement with the experimental results.