Numerical study of the rutile band structure by the Hartree–Fock–Roothaan method in the CO LCAO approximation using the cyclic cluster model

Аннотация

The technique for calculatingmaterial characteristicswith the aid of theHartree–Fock–Roothaan method in the CO LCAO approximation using the cyclic clustermodel is considered. The results of the numerical study are verified for the TiO₂ system. The band gap minimum (2.9 eV) is calculated for the system under consideration.