Physics – Condensed Matter – Materials Science
Scientific paper
1999-01-15
J. Phys. Soc. Jpn. 68 (1999) 2829
Physics
Condensed Matter
Materials Science
LaTeX file containing 8 pages plus 1 postscript figure. Final version accepted for publication in The Journal of the Physical
Scientific paper
10.1143/JPSJ.68.2829
The band gap energy as well as the possibility of cross luminescence processes in alkaline-earth dihalide crystals have been calculated using the ab initio Perturbed-Ion (PI) model. The gap is calculated in several ways: as a difference between one-electron energy eigenvalues and as a difference between total energies of appropriate electronic states of the crystal, both at the HF level and with inclusion of Coulomb correlation effects. In order to study the possibility of ocurrence of cross luminescence in these materials, the energy difference between the valence band and the upmost core band for some representative crystals has been calculated. Both calculated band gap energies and cross luminescence predictions compare very well with the available experimental results.
Aguado Andrés
Alonso Julio A.
Ayuela Andres
López José M.
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