Crystal Field Effect on the 3d-Band Structure Using Tight-Binding Model

Abstract

Abstract In this thesis, approximate wave functions for an electron in 3d orbitals have been formed. Bloch wave functions were built up for suitable wave- functions of five-fold degenerate 3d levels. The crystal field potential has been determined, set as the tight-binding effective potential and the resulting fifth-order secular equation has been solved. Expression for tight-binding bands has been obtained along certain symmetry directions in the Brillouin zone. The resulting bands are quantitatively in agreement with those that have been published in the literature.