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Calculations of X‐Ray band spectra: Application to vanadium
Author(s) -
Papaconstantopoulos Dimitrios A.,
Nagel David J.,
JonesBjorklund Christine
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560140844
Subject(s) - vanadium , spectral line , vacancy defect , atomic physics , metal , chemistry , materials science , molecular physics , physics , crystallography , inorganic chemistry , organic chemistry , astronomy
Results of self‐consistent band structure calculations are used to evaluate the K, L , and M x‐ray emission and absorption spectra of vanadium metal. The K and L spectra are in generally good agreement with experiment in the overall shapes and widths. Variations between the calculations and measurements are similar in magnitude to variations between measured spectra from different laboratories. The calculated M spectra are too narrow, in poor agreement with experiment. The present one‐electron approach appears inadequate for spectra in which significant interaction occurs between a weakly bound core‐level vacancy and the partially filled d band.