The lattice constants of as-grown films, along with results from GGA and LSDA calculations. The stress-free values from Ref. 13 and the line of Vegard’s rule (solid line) are also shown for comparison.
Calculated total energy curves for TiN, TaN, and various compounds using GGA.
Electronic density of states for the . Zero energy stands for the Fermi level and is denoted by vertical, dotted, black lines.
Total valence charge density in the (001) plane: (a) TaN, (b) , (c) , (d) , and (e) TiN. Red (blue) indicates electron loss (gain).
The dielectric function spectra of TiN, TaN, and various determined by LAPW. The inset shows details of around the principal absorptions, which have been observed in the experimental spectra.
(a) Experimental (symbols) and fitted with Eq. (2) optical reflectance spectra for the various films, and (b) experimental (symbols) and fitted (lines) SE spectra from an as-grown film.
The variation in the plasma energy in calculated by LAPW (open triangles) and determined from ORS and SE data for samples grown by various techniques and determined using fits with Eq. (2) combining a Drude and one (DL) or two (D2L) Lorentz oscillators. (The straight lines are guides to the eyes).
The variation in the Drude broadening in determined from LAPW (triangles, magnified ×10) and ORS data for samples grown by PLD using a Drude term and one (squares) or two (circles) Lorentz oscillators for the fits.
The spectral positions of the experimental Lorentz oscillators, which are assigned to the main electronic transitions manifested in the experimental spectral range.
The variation in the resistivity of , determined from the optical data through Eq. (7) for various samples.
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