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Theoretical studies on the possible origin of room temperature ferromagnetism(ferromagnetic once crystallized) in the molecular transition metal complex,V(TCNE)_x (1.5<x<2) have been carried out. For this family, there have been nodefinite understanding of crystal structure so far because of sample quality,though the effective valence of V is known to be close to +2. Proposing a newcrystal structure for the stoichiometric case of x=2, where the valence of eachTCNE molecule is -1 and resistivity shows insulating behavior, exchangeinteraction among d-electrons on adjacent V atoms has been estimated based onthe cluster with 3 vanadium atoms and one TCNE molecule. It turns out thatHund's coupling among d orbitals within the same V atoms and antiferromagneticcoupling between d oribitals and LUMO of TCNE (bridging V atoms) due tohybridization result in overall ferromagnetism (to be precise, ferrimagnetism).This view based on localized electrons is supplemented by the band picture,which indicates the existence of a flat band expected to lead to ferromagnetismas well consistent with the localized view. The off-stoichiometric cases (x<2),which still show ferromagnetism but semiconducting transport properties, havebeen analyzed as due to Anderson localization.

Theory of Room Temperature Ferromagnet V(TCNE)_x (1.5 < x < 2): Role of Hidden Flat Bands