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Semiempirical Calculations of the Impurity Level Positions with Respect to the Perfect Crystal Bands
Author(s) -
Ermoshkin A. N.,
Kotomin E. A.,
Evarestov R. A.
Publication year - 1981
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.2221030215
Subject(s) - impurity , ion , crystal (programming language) , cluster (spacecraft) , lattice (music) , atomic physics , electronic structure , electron , chemistry , molecular physics , condensed matter physics , physics , quantum mechanics , organic chemistry , computer science , acoustics , programming language
The semiempirical calculation of the electronic structure of a perfect KCl crystal carried out within the framework of the large unit cell model is compared with those performed using the cluster model. The positions of the ground state one‐electron levels of the impurity ions Tl + and Tl 2+ within the gap are also calculated using molecular clusters of different sizes. The procedure which takes into account the crystal lattice polarization produced by a charged impurity is proposed for the calculation of Tl 2+ levels. The electronic density distributions and the impurity level positions with respect to the KCl bands are compared for both the defects.