2007/09/12 by G. Baldacchini, R. M. Monterealli, Baldacchini, G. +14
Chemistry · Materials Science · Physics and Astronomy · #FOS: Physical sciences #Inorganic Fluorides and Related Compounds #Materials Science (cond-mat.mtrl-sci) #Molecular Spectroscopy and Structure #Other Condensed Matter (cond-mat.other) #Solid-state spectroscopy and crystallography #cond-mat.mtrl-sci #cond-mat.other
paper · pdf · doi:10.48550/arxiv.0709.1951
17 pages including 3 tables and 1 figure, all pdf
arxiv created 2007/09/12 · openalex publication_date 2007/09/12 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
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.