First-principles study on the electronic structure and the ferromagnetic properties of the organic-inorganic hybrid compound Cr (H3N-(CH2)(2)-PO3)(Cl)(H2O)

Using first-principles, namely density-functional theory (DFT) with generalized gradient approximation (GGA) method [Yu et al., Physica B 337 (2003) 102; Debernardiet al., Mater. Sci. Eng. C 23 (2003) 743; Charlotet al., J. Am. Chem. Soc 108 (1986) 2574; Andersen, Phys. Rev. B 12 (1975) 3060] and local spin density approximation (LSDA) method [Perdew, Wang, Phys. Rev. B 45 (1992) 13244], the electronic structure and the ferromagnetic properties of organic-inorganic hybrid chromium (11) organophosphonate Cr[(H3N-(CH2)(2)-PO3)(Cl)(H2O)] are investigated. The density of states, the total energy of the cell, and the spin magnetic moment of Cr[(H3N-(CH2)(2)-PO3)(Cl)(H2O)] were calculated. The calculations reveal that the compound Cr[(H3N-(CH2)(2)-PO3)(Cl)(H2O)] has a stable metal-ferromagnetic ground state, and the spin magnetic moment per molecule is about 2.000 mu(B), which comes mainly from Cr and O_{4}. The computation is in good agreement with experiment. (c) 2005 Elsevier B.V. All rights reserved.