A. Simunek et al., UNOCCUPIED ELECTRON-STATES OF TIS2 STUDIED BY MEANS OF POLARIZED X-RAY-ABSORPTION, Physical review. B, Condensed matter, 56(19), 1997, pp. 12232-12237
Using polarized x-ray-absorption spectroscopy along with band-structur
e and real-space multiple-scattering calculations, we have studied uno
ccupied states of TiS2. With respect to titanium and sulfur sites, the
local angular momentum projections of the density of states are prese
nted for states up to 25 eV above the Fermi level. Good agreement betw
een experiment and theory suggests that quadrupole (1s --> d) transiti
ons in Ti K absorption are negligible compared to dipole(1s --> p) tra
nsitions. We have applied a new technique for construction of pseudopo
tentials adapted to the chemical bond and found that previous calculat
ion of electronic states with energies higher than 10 eV above Fermi l
evel was not correct.