Open AccessMethod for estimating ionicities of oxides using O1s photoelectron spectra
Author(s) -
Lin Wu,
Yanjun Li,
S. Q. Li,
Z. Z. Li,
G. D. Tang,
Wu Qi,
Xue Li,
X. S. Ge,
Li Ding
Publication year - 2015
Publication title -
aip advances
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.421
H-Index - 58
ISSN - 2158-3226
DOI - 10.1063/1.4931996
Subject(s) - spectral line , valence (chemistry) , x ray photoelectron spectroscopy , binding energy , density functional theory , ionization , ionization energy , oxide , metal , chemistry , atomic physics , materials science , computational chemistry , ion , physics , quantum mechanics , nuclear magnetic resonance , organic chemistry
The average valence, ValO, of the oxygen anions in the perovskite oxide BaTiO3, was found using O1s photoelectron spectra to be −1.55. This experimental result is close to the theoretical value for BaTiO3 (−1.63) calculated by Cohen [Nature 358, 136 (1992)] using density functional theory. Using the same approach, we obtained values of ValO for several monoxides, and investigated the dependence of ValO and the ionicity on the second ionization energy, V(M2+), of the metal cation. We found that the dependence of the ionicity on V(M2+) in this work is close to that reported by Phillips [Rev. Mod. Phys. 42, 317 (1970)]. We therefore suggest that O1s photoelectron spectrum measurements should be accepted as a general experimental method for estimating the ionicity and average valence of oxygen anions
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