First-principles studies on the spin distribution and conductive properties of two MnIICuII bimetallic chains

The electronic structures of two MnIICuII bimetallic chains have been studied using the full-potential linearized augmented plane wave method based on the density-functional theory. They are MnCu(pha)(H2O3)3.2H2O (C) and MnCu(phaOH)(H2O3)3.2H2O (A). It is found that the antiferromagnetic interaction between the Mn ions and the Cu ions passes through the antiferromagnetic interaction between the adjacent atoms along the path linking the Mn ions and the Cu ions. Because the Mn ions and the Cu ions have different local spins, the antiferromagnetic interactions between the Mn ions and the Cu ions result in the MnIICuII bimetallic chains having ferrimagnetic behavior. By analysis of the band structure, we find that the compound A has metallically magnetic properties