Hartree‐Fock Band Structure of Alkali Fluorides and Chlorides

The APWHF method, previously described and used in solid neon and argon is applied to the calculation of the Hartree‐Fock band structure of alkali fluorides (LiF, NaF, and KF) and chlorides (LiCI, NaCl, and KCl). The important polarization effects are then taken into account and the calculations are repeated for the conduction band, including an additional potential which is an extension to solid of Mittleman's polarization potential. The correlation effects lead to a constant shift of the valence band. The optical gaps obtained from these energy band calculations are in good agreement with experiment. Some other band‐to‐band transitions are compared with previous theoretical results and experimental data.