Aj. Scott et al., Theoretical investigation of the ELNES of transition metal carbides for the extraction of structural and bonding information - art. no. 245105, PHYS REV B, 6324(24), 2001, pp. 5105
We present the results of theoretical modeling studies of the electron ener
gy loss near-edge structure (ELNES) of Group-IVA (Ti, Zr, Hf) and Group-VA
(V, Nb, Ta) transition-metal carbides exhibiting a cubic NaCl structure. Ca
lculations of the unoccupied densities of states at both metal and nonmetal
sites have been performed using both multiple scattering (MS) and full lin
earized-augmented-plane-wave (FLAPW) band-structure calculations. The effec
ts of self-consistency and the inclusion of the core hole produced during t
he ELNES excitation process have been investigated for the case of the MS c
alculations, while the size of the basis set and the effect of charge trans
fer have been examined for the case of the FLAPW calculations. The results
are compared to high-energy-resolution ELNES measurements. We demonstrate t
he sensitivity of ELNES features to quantities such as the lattice paramete
r, chemical composition, and stoichiometry.