First-principles studies on the spin distribution on the dihalide-bridged polymer antiferromagnet: Cu(thiazole)2Br2 and M(thiazole)2Cl2 (M = Cu,Fe)

First-principles calculations have been performed to study the electronic band structure and the magnetic properties for the polymeric compound of Cu(thiazole)2Br2 and M(thiazole)2Cl2 (M = Cu,Fe). The relative stability of the ground state, density of states and electronic band structure were examined. Total energy calculations reveal that the antiferromagnetic phase is a stable ground state for Cu(thiazole)2Br2 and M(thiazole)2Cl2 (M Cu,Fe). It is noteworthy that we predict the compound Fe(thiazole)2Cl2 is a metallic antiferromagnet and has a half-metallic (HM) ferromagnetic metastable state. But the spin-up and spin-down DOS in the ferromagnetic and antiferromagnetic phases of the compounds Cu(thiazole)2Cl2 and Cu(thiazole)2Br2 all opened a large bandgap. The spin magnetic moments of Cu(thiazole)2Br2 and M(thiazole)2Cl2 (M = Cu,Fe) are mainly assembled at the copper and iron atoms, with a little contribution from the chlorine, bromine, nitrogen, sulfur, and carbon atoms