High-Resolution Soft X-Ray Spectral Analysis in the CK Region of Titanium Carbide Using the DV-X alpha Molecular Orbital Method

摘要

We used the discrete variational (DV)-X alpha method to analyze the high-resolution soft X-ray emission and absorption spectra in the CK region of titanium carbide (TiC). The spectral profiles of the X-ray emission and absorption can be successfully reproduced by the occupied and unoccupied density of states (DOS), respectively, in the C2p orbitals of the center carbon atoms in a Ti62C63 cluster model, suggesting that the center carbon atom in a large cluster model expanded to the cubic-structured 5(3) (= 125) atoms provides sufficient DOS for the X-ray spectral analysis of rock-salt structured metal carbides.