Electronic structure, chemical bonding and spectral properties of the intermetallic compounds FeTi, CoTi and NiTi

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Abstract
Self-consistent PAW band-structure calculations were performed for B2 FeTi, CoTi and NiTi. Using the resulting electron and difference electron densities together with partial local densities of states and band charges, the covalent bonding contribution is shown to increase distinctly in the series NiTi-CoTi-FeTi. Structure factors are extracted from the calculated electron densities and they can be compared with measured X-ray diffraction data as soon as the latter become available. X-ray emission and absorption spectra as well as angle-integrated photoelectron and bremsstrahlung isochromat spectra are calculated from the APW eigenvalues and wavefunctions and compared with measured spectra from the literature, if available. For the XPS of NiTi some discrepancies between theory and experiment can be eliminated by applying an estimated self-energy correction to the eigenvalues before the calculation of the spectrum.