Formulation to Include Phonon Effects in the LatticeStatics Analysis of Electronic Defects and Polarons in Ionic Crystals
Abstract
The Hamiltonian is derived for a dynamical crystal lattice of discrete ions with given ionion interaction, containing an excesselectron defect with nonharmonic lattice distortion. The electronphonon part of the Hamiltonian turns out to include both linear and quadratic terms in the phonon variables. The contribution of the phonons to the energy of a defect such as an F center in its ground state is derived in terms of a variational electronic wave function, using simple perturbation theory, to illustrate how this contribution can be incorporated in the latticestatics analysis of such a defect. The large and smallpolaron Hamiltonians arising in the model are also presented and briefly discussed.
 Publication:

Physical Review B
 Pub Date:
 June 1973
 DOI:
 10.1103/PhysRevB.7.5359
 Bibcode:
 1973PhRvB...7.5359V