Band Structure of NbSe3

The electronic band structure of NbSe 3 is calculated by the relativistic LCAO-Xα-SCF method. The electronic structure near the Fermi level is found to be crucially influenced by the presence of the two kinds of prismatic chains in the unit cell. The calculated density of states explains qualitatively the observed XPS spectrum. There are five conduction bands whose main orbital component are d z 2 orbitals of Nb atoms. About 0.6∼0.7 electrons transfer from each Nb atom to Se atoms. The partial densities of state of orbital components are also calculated to understand the character of each band.