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Title: Method for estimating ionicities of oxides using O1s photoelectron spectra

The average valence, V{sub alO}, of the oxygen anions in the perovskite oxide BaTiO{sub 3}, was found using O1s photoelectron spectra to be −1.55. This experimental result is close to the theoretical value for BaTiO{sub 3} (−1.63) calculated by Cohen [Nature 358, 136 (1992)] using density functional theory. Using the same approach, we obtained values of V{sub alO} for several monoxides, and investigated the dependence of V{sub alO} and the ionicity on the second ionization energy, V(M{sup 2+}), of the metal cation. We found that the dependence of the ionicity on V(M{sup 2+}) 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.
Authors:
; ; ; ; ; ;  [1] ;  [2] ;  [1] ;  [3]
  1. Hebei Advanced Thin Film Laboratory, Department of Physics, Hebei Normal University, Shijiazhuang City, 050024 (China)
  2. No.46 Research Institute of China Electronics Technology Group Corporation, Tianjin, 300220 (China)
  3. (China)
Publication Date:
OSTI Identifier:
22492379
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Advances; Journal Volume: 5; Journal Issue: 9; Other Information: (c) 2015 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ANIONS; BARIUM COMPOUNDS; CATIONS; DENSITY FUNCTIONAL METHOD; OXIDES; OXYGEN; PEROVSKITE; PHOTOELECTRON SPECTROSCOPY; TITANATES; VALENCE