Faculté des sciences

Interplane coupling in the quasi-two-dimensional 1T-TaS2

Bovet, M. ; van Smaalen, S. ; Berger, H. ; Gaal, R. ; Forró, L. ; Schlapbach, Louis ; Aebi, Philipp

In: Physical Review B, 2003, vol. 67, no. 125105, p. 1-5

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... Plus

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    Summary
    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.