Local structure and defects in ion irradiated KTaO3

F. X. Zhang, J. Xi, Y. Zhang, Yang Tong, H. Xue, R. Huang, C. Trautmann, W. J. Weber

Research output: Contribution to journalArticlepeer-review


The modification of the local structure in cubic perovskite KTaO3 irradiated with 3 MeV and 1.1 GeV Au ions is studied by Raman and x-ray absorption spectroscopy, complemented by density functional theory (DFT) calculations. In the case of irradiation with 3 MeV Au ions where displacement cascade processes are dominant, the Ta L3-edge x-ray absorption measurements suggest that a peak corresponding to the Ta-O bonds in the TaO6 octahedra splits, which is attributed to the formation of TaK antisite defects that are coupled with oxygen vacancies, V O. This finding is consistent with the DFT calculations. Under irradiation with 1.1 GeV ions, the intense ionization and electronic energy deposition lead to a blue shift and an intensity reduction of active Raman bands. In the case of sequential irradiations, extended x-ray absorption fine structure measurements reveal a decrease in concentration of coupled TaK-V O defects under subsequent irradiation with 1.1 GeV Au ions.

Original languageEnglish (US)
Article number145401
JournalJournal of Physics Condensed Matter
Issue number14
StatePublished - Mar 12 2018
Externally publishedYes


  • defects
  • DFT
  • ion irradiation
  • KTaO
  • Raman

ASJC Scopus subject areas

  • General Materials Science
  • Condensed Matter Physics


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