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Computed X‐ray emission spectra for rhodium under high pressure
Author(s) -
Petrů J.
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.2221350124
Subject(s) - rhodium , ab initio , x ray , spectral line , emission spectrum , electronic structure , density functional theory , ab initio quantum chemistry methods , materials science , high pressure , plane wave , quadratic equation , atomic physics , molecular physics , chemistry , computational chemistry , physics , optics , geometry , molecule , thermodynamics , catalysis , mathematics , quantum mechanics , biochemistry , organic chemistry
“Ab initio” calculations of the shapes of the X‐ray emission L‐spectra for f.c.c. rhodium are described for ambient pressures up to 65 GPa. The calculations are based on a self‐consistent density‐functional single‐particle electronic structure recently determined by the quadratic‐augmented‐plane‐wave method.
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