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Electron–phonon coupling and Jahn–Teller effect in KMgF 3 :Cr 3+
Author(s) -
Brik M. G.,
Avram N. M.,
Tanaka I.
Publication year - 2004
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.200402089
Subject(s) - jahn–teller effect , chemistry , excited state , ion , octahedron , coupling constant , hamiltonian (control theory) , phonon , crystal (programming language) , atomic physics , condensed matter physics , molecular physics , crystal structure , crystallography , physics , quantum mechanics , mathematical optimization , mathematics , organic chemistry , computer science , programming language
Energy levels of the Cr 3+ ion in the KMgF 3 crystal are analyzed by means of the crystal field theory. Electron–phonon coupling constants (the Stokes shift, the force constants and the constants of the linear vibronic Hamiltonian) are evaluated using experimental spectroscopic data. The Jahn–Teller effect in the lowest excited 4 T 2 g state of the Cr 3+ ion is considered using both Ham effect and analysis of the displacements of ligands due to the combined effect of the a 1 g and e g normal modes of the [CrF 6 ] 3– octahedral complex. The net result of these vibrations for this cluster is an equatorial expansion by 0.070 Å and an axial compression by 0.008 Å. The value of the Jahn–Teller stabilization energy for the considered complex is about 357 cm −1 . (© 2004 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)