Spin-orbit coupling in the band structure of reconstructed 1T-TaS2

Empirical tight-binding simulations of the band structure of 1T-TaS2 reveal that the combination of spin-orbit coupling and the low-temperature root 13 X root 13 reconstruction generates a distinct and very narrow band at the Fermi level. Spin-orbit interaction is therefore important in any understanding of the correlation effects in this material. The states within the split-off band are primarily of d(x)(2)-y(2), d(xy) character and reside preferentially on the central atom of the Star-of-David cluster.