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Multiple scattering approach to the XANES theory of alkali halide crystals. II. Band structure approach and cluster approximations
Author(s) -
Datsyuk V. N.,
Gegusin I. I.,
Vedrinskii R. V.
Publication year - 1986
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.2221340122
Subject(s) - alkali metal , xanes , halide , cluster (spacecraft) , scattering , chemistry , atom (system on chip) , absorption (acoustics) , atomic physics , spectral line , electronic band structure , absorption spectroscopy , molecular physics , physics , optics , inorganic chemistry , condensed matter physics , organic chemistry , computer science , embedded system , programming language , astronomy
The conduction band structures of six alkali halide crystals (LiF, NaF, KF, LiCl, NaCl, KCl) are studied by means of the augmented plane wave method (APW). The local partial densities of states (LPDOS) and X‐ray absorption K‐spectra are calculated. The band structure predictions are compared with the results of cluster model calculations obtained within the framework of a Green's function approach employing multiple scattering technique. The effect of cluster size is examined for the clusters containing various numbers of atoms. It is shown that 57‐atom clusters are sufficiently large to represent the band results in XANES region. The hole effect is exhibited as the intensity redistributions and the shifts of the peak positions, although more serious changes in the case of Li K‐spectrum in LiF are found.