The electronic structures and magnetic properties of the vanadates M(pyrazine)V4O10 [I, M=Co; II, M=Zn] studied by first-principles calculations

The electronic structures and magnetic properties of two reduced hybrid layered vanadate complexes M(pyrazine)V4O10 [I, M=Co; II, M=Zn] have been studied using the first-principles calculation method based on the density functional theory. Based on the results obtained from the calculation, we find that the ferromagnetic interactions come from the spin polarization effect and spin delocalization effect for I, but only from the spin polarization effect for II. There are two magnetic centers (Co and V ions) for I, but only one magnetic center (V ions) for II. The complex Co(pyz)V4O10 has metallically magnetic properties, whereas the Zn(pyz)V4O10 does not have.