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First-principles calculations have been performed to study the electronic band structure and the magnetic properties for the polymeric compound of Fe(thiazole)(2)Cl-2. The calculations were based on density-functional theory and the full potential linearized augmented plane wave. From the total and the partial density of states and the atomic spin magnetic moments, it is found that Fe(thiazole)(2)Cl-2 is a metallic antiferromagnet and has a half-metallic (HM) ferromagnetic metastable state. The spin magnetic moments of Fe(thiazole)(2)Cl-2 is mainly assembled at the iron atom, with a little contributions from the chlorine, nitrogen, sulfur, carbon atoms. Based on the spin distribution obtained from calculation, it is found that the ferromagnetic intrachain coupling results from a spin delocalization from the Fe2+ ions towards the dihalide-bridge and the N-donor thiazole ligands. The calculated ferromagnetic intrachain coupling parameter J(parallel to) is 26.8 meV per valence electron, the antiferromagnetic interchain coupling parameter J(perpendicular to) is -7.34 meV, which shows high magnetic anisotropy. (c) 2006 Elsevier B.V. All rights reserved.