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On the Electronic Structure of Transition Metal Carbonitrides, Carboxides, and Oxinitrides. III. Calculation of the “41” Signals in the X‐Ray Valence Photoelectron Spectrum of HfC x N 1− x
Author(s) -
Weinberger P.
Publication year - 1980
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.2220980221
Subject(s) - binding energy , valence (chemistry) , transition metal , electronic structure , fermi gamma ray space telescope , atomic physics , x ray , chemistry , metal , x ray photoelectron spectroscopy , valence band , materials science , condensed matter physics , physics , computational chemistry , nuclear magnetic resonance , quantum mechanics , biochemistry , organic chemistry , band gap , catalysis
In Part III the relativistic KKR‐ATA method is used to calculate the “4f” binding energies in HfC x N 1– x . It is found that the applied method and the applied model can reproduce the experimental data very well. In particular the calculated Fermi energies can explain the breaks of the “4f”‐binding energies as a function of the molar fraction.