Premium
Ground and Excited States of Tl + Impurity in KCl Crystal by the Use of the Green's Function Method
Author(s) -
Moretti P.,
Ranfagni A.,
Agresti A.
Publication year - 1984
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.2221240132
Subject(s) - excited state , atomic physics , valence (chemistry) , impurity , ground state , crystal (programming language) , chemistry , coulomb , physics , electron , quantum mechanics , computer science , programming language
The problem of determining the position of impurity levels in ionic crystals is considered in the framework of the Green's function method which allows the location of these levels with respect to the valence and conduction bands of the host crystal. The case of KCl:Tl + is examined both, in the ground (a 2 1g ) and first‐excited(a 1g t 1u ) state configuration, in order to make possible acomparison between the theoretical predictions and the experimental absorption energies. The calculation is first performed in the one‐electronscheme; the Coulomb ( G ≈ 0.3 eV) and the spin—orbit (ζ ≈ 0.7 eV) interactions are considered later perturbatively since the one‐electron energy difference ( W 0 ≈ 6 eV)is sufficiently high. In such a way a more plausible energy‐level scheme is obtained with respect to molecular‐orbital computations.