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Semiempirical Calculations of Defect Properties in LiF Crystal. II. Electron and Hole Centres and Their Recombination
Author(s) -
Kotomin E. A.,
Shluger A. L.
Publication year - 1982
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.2221090107
Subject(s) - crystal (programming language) , atomic physics , electron , ion , recombination , radiative transfer , quantum tunnelling , absorption (acoustics) , electronic structure , physics , chemistry , molecular physics , condensed matter physics , optics , quantum mechanics , gene , programming language , biochemistry , computer science
The electronic structure of F, H, V k centres in a LiF crystal is calculated using the INDO semiempirical method. Use of both, the modified calculating scheme and earlier derived parameters permit to reproduce quite well optical absorption energies for hole centres and confirm their model of F 2 −molecular ion in a crystal. The locations of defect levels with respect to the band edges of a perfect LiF crystal are discussed. The calculations of pairs of nearest F–H, F–V k centres predict energies of their radiative tunneling recombination of about 1 and 1.4 eV, respectively.