On the mechanism of the photoinduced magnetism in copper octacyanomolybdates

摘要

Ab initio calculations show that a possible mechanism for the photomagnetism in copper octacyanomolybdate compounds consists of the initial excitation of the diamagnetic Cu~Ⅱ-Mo~(Ⅳ-CS) pair to a Cu~Ⅱ-Mo~(Ⅳ-T) state, whose geometry relaxation stabilizes the magnetic doublet and quartet states.