Theoretical Study of Bonding and Electrical Conductivity in the Ternary Molybdenum Oxide KMo4O6

摘要

The electronic band structure and electrical properties of KMo4O6 containing chains of condensed molybdenum octahedra are analyzed by means of the extended Hu&ckel tight-binding method. KMo4O6 has partially filled bands of 1D as well as 3D character. They also exhibit the anisotropic band dispersions with bandwidths much larger along the c* axis than along the directions perpendicular to it. Thus, conduction electrons are essentially delocalized along the c* direction (i.e., the chain of condensed molybdenum octahedra) in the solid. The 1D band of two partially filled d-block bands leads to Fermi surface nesting with the wave vector q=0.3c*. The CDW instability due to this nesting is expected to cause the phase transition associated with the resistivity anomaly at low temperature. The characteristics of metallic behavior in the crystallographic ab plane are explained on the basis of the unnested 2D Fermi surfaces.