Premium
The Crystalline Cluster Method for Ionic Solids. The F Center in NaCl
Author(s) -
Guimarães P. S.,
de Siqueira M. L.
Publication year - 1990
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.2221580128
Subject(s) - cluster (spacecraft) , tin , ionic bonding , line (geometry) , center (category theory) , absorption spectroscopy , ionic radius , scattering , atomic physics , absorption (acoustics) , energy (signal processing) , work (physics) , materials science , molecular physics , chemistry , ion , crystallography , physics , optics , thermodynamics , geometry , mathematics , quantum mechanics , organic chemistry , computer science , programming language , metallurgy , composite material
The electronic structure of the F center in sodiun chloride is investigated by the multiple scattering X α method with proper crystalline embedding conditions. Several different clusters are used in order to determine the influence of the choice of the muffin‐tin radii and X α parameters on the cluster energy spectrum. The calculated value of the first absorption line is compared with the experimental results and other theoretical work. It is found that the results obtained agree very well with experiment, provided clusters with at least 27 atoms are used in the calculation.