The self-consistent electronic structures of KCl, NaF, and LiF have been calculated by the intersecting-spheres model and the results were compared with band structures calculated by other methods using the approximation of the exchange potential adopted by us. While for KCl close agreement was found between the augmented-plane-wave non-muffin-tin results by De Cicco and the intersecting-spheres-model (ISM) band structure, in the case of LiF differences of even 2.5 eV were found between conduction bands calculated by the ISM and the corresponding levels determined by linear-combination-of-atomic-orbitals (LCAO) methods. This disagreement seems to be imputable to a lack of convergence occurring in the LCAO calculations. The Fourier components of the charge densities (scattering factors) were determined using the Kohn-Sham-Gáspár form of the exchange potential. The agreement of the calculated scattering factors with experiment is not much worse than that obtained by Hartree-Fock calculations.
Band structures and charge densities of KCl, NaF, and LiF obtained by the intersecting-spheres model
MIHICH, LUIGI
1980-01-01
Abstract
The self-consistent electronic structures of KCl, NaF, and LiF have been calculated by the intersecting-spheres model and the results were compared with band structures calculated by other methods using the approximation of the exchange potential adopted by us. While for KCl close agreement was found between the augmented-plane-wave non-muffin-tin results by De Cicco and the intersecting-spheres-model (ISM) band structure, in the case of LiF differences of even 2.5 eV were found between conduction bands calculated by the ISM and the corresponding levels determined by linear-combination-of-atomic-orbitals (LCAO) methods. This disagreement seems to be imputable to a lack of convergence occurring in the LCAO calculations. The Fourier components of the charge densities (scattering factors) were determined using the Kohn-Sham-Gáspár form of the exchange potential. The agreement of the calculated scattering factors with experiment is not much worse than that obtained by Hartree-Fock calculations.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
