The ion-size effect for the f centre in naf
Document Type
Article
Publication Date
7-30-1988
Abstract
One-electron calculations of the optical excitation energy of the F centre in NaF are carried out to test the applicability of norm-conserving pseudopotentials and Kunz-Klein localising potentials to represent the electronic structure of nearby ions. The calculations include consistent static distortion and polarisation derived from an infinite embedding shell-model lattice for the ground state. The basis set chosen for the wavefunction is optimised, and care is taken to avoid linear dependence. The results suggest that the electronic cores of nearby ions as determined in free-ion or perfect-lattice calculations are inadequate for the F centre. © 1988 IOP Publishing Ltd.
Publication Title
Journal of Physics C: Solid State Physics
Recommended Citation
Vail, J.
(1988).
The ion-size effect for the f centre in naf.
Journal of Physics C: Solid State Physics,
21(21), 3901-3907.
http://doi.org/10.1088/0022-3719/21/21/012
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/9574