The electronic structure of titanium sulfide is studied in a series of molecular orbital and band structure calculations using the first‐principles Hartree‐Fock‐Slater model. The results are correlated with optical data and with X‐ray emission and absorption, and compared with recent semiempirical tight binding models.
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry