Embedded-cluster study of Cu+-induced lattice relaxation in alkali halides
Document Type
Article
Publication Date
1-1-1992
Abstract
We use an embedded-cluster approach to study the lattice relaxation induced by a substitutional Cu+ impurity in alkali halides. The crystalline lattice is modeled as a quantum-mechanical molecular cluster embedded in a classical lattice. The cluster is treated by using the unrestricted Hartree-Fock approximation and the embedding lattice is described by the shell model. The relaxations are obtained by comparing the equilibrium configurations of the pure and Cu+-doped clusters. We found that, when the Cu+ ion is introduced into the alkali halides, the lattice relaxes in accordance with the free-ion size difference between the Cu+ ion and the host cation. The correlation correction does not make a significant contribution to the lattice relaxation. © 1992 The American Physical Society.
Publication Title
Physical Review B
Recommended Citation
Zuo, J.,
Pandey, R.,
&
Kunz, A.
(1992).
Embedded-cluster study of Cu+-induced lattice relaxation in alkali halides.
Physical Review B,
45(6), 2709-2711.
http://doi.org/10.1103/PhysRevB.45.2709
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/10017