Electronic band structure of TiCl3

Energy bands for the 3d? electrons of Ti³⁺ in the high temperature structure of TiCl₃ have been calculated by the tight-binding approximation. Cubic symmetry around each Ti³⁺ is assumed and transfer between the 3p atomic orbitals of Cl^? and 3d? atomic orbitals of Ti³⁺ is considered. Two singlet bands and two doublet bands with no dispersion have been obtained. The dispersionless character is discussed by constructing Wannier functions.