Energy Band Structures of NiO by an LCAO Method
Valence bands of NiO based on an LCAO method have been computed using 3d orbitals for nickel and 2s and 2p orbitals for oxygen. These orbitals were obtained by solving a coupled Schrödinger equation for the nickel and the oxygen ions with a local ionic potential acting on the lattice cation and anion site. The Slater Koster relations have been used for the development of the matrix elements and the resulting overlap, potential and crystal field integrals limited to the first and second neighbours have been numerically integrated.
KeywordsLocal Potential Schrodinger Equation Relative Dielectric Constant Band Structure Calculation Energy Band Structure
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