Interplane coupling in the quasi-two-dimensional 1T-TaS2 -: art. no. 125105

Density-functional band-structure calculations including atomic displacements in the charge-density wave phase have been performed for the layered 1T-TaS2. 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.