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Crystal Structure Dependence of Hole Stability in Ionic Crystals
Author(s) -
Nakaoka Y.
Publication year - 1985
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221270133
Subject(s) - polaron , hamiltonian (control theory) , ionic bonding , diagonal , stability (learning theory) , phonon , crystal structure , ion , phase diagram , crystal (programming language) , condensed matter physics , coupling (piping) , materials science , physics , phase (matter) , molecular physics , chemistry , crystallography , quantum mechanics , geometry , mathematics , mathematical optimization , machine learning , computer science , programming language , metallurgy , electron
The stability of self‐trapped holes in ionic crystals with NaCl and CsCl structures is studied on the basis of the small polaron theory. The model Hamiltonian contains four free parameters: the coupling constants for hole with acoustic and optical phonons, the site off‐diagonal coupling, and the mass ratio of cation to anion. The overall and systematic features of the hole stability are investigated by means of phase diagrams in the space spanned by the parameters. It is found that the stability drastically depends on the crystal structure. By fitting the parameters, results are obtained which agree with the experiments.