Electronic structure and optical properties of the impurity Cu+ in NaF
Document Type
Article
Publication Date
1-1-1988
Abstract
The electronic structure of the impurity Cu+ in a sodium fluoride crystal has been studied using the ICECAP (ionic crystal with electronic cluster, automatic program) methodology, which treats the defect and its vicinity quantum mechanically as a molecular cluster embedded in a shell-model lattice. The electrons in the cluster have been treated in the unrestricted Hartree-Fock self-consistent-field approximation, corrected for correlation by use of the many-body perturbation theory. The surrounding infinite lattice has been described by the shell model that incorporates host polarization and distortion self-consistently. The basis sets used to describe the Cu+ ion were optimized. The excitation energy and the crystal-field splitting were computed as 4.02 and 0.31 eV, respectively, versus the corresponding experimental results of 4.20 and 0.35 eV, respectively. © 1988 The American Physical Society.
Publication Title
Physical Review B
Recommended Citation
Meng, J.,
Kunz, A.,
&
Woodward, C.
(1988).
Electronic structure and optical properties of the impurity Cu+ in NaF.
Physical Review B,
38(15), 10870-10873.
http://doi.org/10.1103/PhysRevB.38.10870
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/10002