Abstract
Tight-binding band electronic structures were calculated for two ordered model structures of Fe1+xNb3−xSe10(x=13). The electronic structure of Fe1+xNb3−xSe10(x=13) is essentially given by superposing the band electronic structures of the NbSe3 double prismatic chains and the Fe/Nb double octahedral chains. The charge density wave of Fe1+xNb3−xSe10(x=13), which occurs in the NbSe3 double trigonal prismatic chains, is explained when localized d-levels associated with Fe3+ are considered to exist in the Fe/Nb double octahedral chains.
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