Hubei Automot Ind Inst, Dept Basic Sci, Shiyan 442002, Peoples R China
; Chinese Acad Sci, Inst High Energy Phys, Beijing 100039, Peoples R China
The electronic structure and the magnetic properties of the non-pure organic ferromagnetic compound MnCu(pbaOH)(H2O)(3) with pbaOH = 2-hydroxy-1, 3-propylenebis (oxamato) are studied by using the density-functional theory with local-spin-density approximation. The density of states, total energy, and the spin magnetic moment are calculated. The calculations reveal that the compound MnCu(pbaOH)(H2O)(3) has a stable metal-ferromagnetic ground state, and the spin magnetic moment per molecule is 2.208 mu(B), and the spin magnetic moment is mainly from Mn ion and Cu ion. An antiferromagnetic order is expected and the antiferromagnetic exchange interaction of d-electrons of Cu and Mn passes through the antiferromagnetic interaction between the adjacent C, O, and N atoms along the path linking the atoms Cu and Mn.