The calculation of absorption band shapes in dynamic Jahn-Teller systems by the use of the Lanczos algorithm
- 10 February 1980
- journal article
- Published by IOP Publishing in Journal of Physics C: Solid State Physics
- Vol. 13 (4) , 611-623
- https://doi.org/10.1088/0022-3719/13/4/018
Abstract
An economical way of using the Lanczos algorithm on the very large sparse matrices associated with absorption band-shape calculations in dynamic Jahn-Teller and similar systems is described, and the sources of error are identified and discussed. Band shapes are calculated for a two-mode E(X)( epsilon 1(+) epsilon 2) system which show a remarkable similarity with those calculated using a single effective frequency. Band shapes are also calculated for T(X)( tau (+) epsilon ) with and without spin-orbit coupling, with the resolution of very narrow spikes in the band under favourable circumstances.Keywords
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