Theoretical studies on the spin distribution on the dihalide-bridged polymer metallic antiferromagnet Fe(thiazole)2Cl2

First-principles calculations have been performed to study the electronic band structure and the magnetic properties for the polymeric compound of Fe(thiazole)2Cl2. 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)2Cl2 is a metallic antiferromagnet and has a half-metallic (HM) ferromagnetic metastable state. The spin magnetic moments of Fe(thiazole)2Cl2 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∥J∥ is 26.8 meV per valence electron, the antiferromagnetic interchain coupling parameter J⊥J⊥ is −7.34 meV−7.34 meV, which shows high magnetic anisotropy.