Abstract
Density-functional band-structure calculations including atomic displacements in the charge-density wave phase have been performed for the layered This quasi-two-dimensional material exhibits a charge-density wave extending in all three dimensions. We find that the topmost occupied Ta d band is localized in plane but strongly disperses perpendicular to the layers showing favorable nesting conditions in z direction. The calculations are compared to angle-resolved photoemission experiments and possible consequences on the temperature behavior of the resistivity are discussed.
- Received 20 October 2002
DOI:https://doi.org/10.1103/PhysRevB.67.125105
©2003 American Physical Society