Crystal structure, electrical properties and electronic band structure of tantalum ditelluride

Motivated by the unexpectedly strong influence of the Te atoms on the structural and bonding properties of the transition metal tellurides, we have performed a detailed study of . Experimentally, this comprises a crystal structure determination as well as electrical resistivity measurements. The former analysis leads to an accurate update of the structural data reported in the 1960s, while the latter provides evidence for the mainly electronic character of scattering processes leading to the electrical conductivity. In addition, the electronic properties of have been calculated using the TB-LMTO method. The partial density of states reflects the close connection of the Ta zigzag chains and the Te-Te network. This finding explains the charge transfer in the system in a rather simple way. The orthogonal-orbital character of the bands proved the existence of -bonds. The Fermi-surface study supports the interpretation of the experimental resistivity measurements.