Off-center impurity in alkali halides: reorientation, electric polarization and pairing to F center. I. Basic equations

Details Off-center impurity in alkali halides: reorientation, electric polarization and pairing to F center. I. Basic equations Off-center impurity in alkali halides: reorientation, electric polarization and pairing to F center. I. Basic equations

2007-09-12

arxiv.org/abs/0709.1951v1

Physics

Condensed Matter

Materials Science

17 pages including 3 tables and 1 figure, all pdf

Scientific paper

Extending earlier work on a vibronic theory of the FA centers in alkali halides, the reorientation is now considered of an off-center Li+ impurity, either isolated or near an F center. We derive analytically periodic potential energy barriers between metastable reorientational off-center sites, the barriers hindering the impurity rotation around the normal lattice site. Applying to a specific model, electron-vibrational mode coupling constants are calculated up to 3rd order of the expansion of the coupling energy in the T1u mode coordinates. The 3rd order coupling brings about additional renormalization of the reorientation controlling vibrational frequency.

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