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Title: Local structure and defects in ion irradiated KTaO 3

Here, the modification of the local structure in cubic perovskite KTaO 3 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 L 3-edge x-ray absorption measurements suggest that a peak corresponding to the Ta–O bonds in the TaO 6 octahedra splits, which is attributed to the formation of Ta K 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 Ta K-V O defects under subsequent irradiation with 1.1 GeV Au ions.
Authors:
ORCiD logo [1] ; ORCiD logo [2] ; ORCiD logo [3] ; ORCiD logo [1] ;  [2] ;  [4] ;  [5] ; ORCiD logo [3]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  2. The Univ. of Tennessee, Knoxville, TN (United States)
  3. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); The Univ. of Tennessee, Knoxville, TN (United States)
  4. Cornell Univ., Ithaca, NY (United States)
  5. GSI Helmholtzzentrum fur Schwerionenforschung GmbH, Darmstadt (Germany); Technische Univ. Darmstadt, Darmstadt (Germany)
Publication Date:
Grant/Contract Number:
AC05-00OR22725
Type:
Accepted Manuscript
Journal Name:
Journal of Physics. Condensed Matter
Additional Journal Information:
Journal Volume: 30; Journal Issue: 14; Journal ID: ISSN 0953-8984
Publisher:
IOP Publishing
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; KTaO3; ion irradiation; Raman; EXAFS; defects; DFT
OSTI Identifier:
1435309

Zhang, Fuxiang, Xi, Jianqi, Zhang, Yanwen, Tong, Yang, Xue, Haizhou, Huang, Rong, Trautmann, Christina, and Weber, William J. Local structure and defects in ion irradiated KTaO3. United States: N. p., Web. doi:10.1088/1361-648X/aab1a2.
Zhang, Fuxiang, Xi, Jianqi, Zhang, Yanwen, Tong, Yang, Xue, Haizhou, Huang, Rong, Trautmann, Christina, & Weber, William J. Local structure and defects in ion irradiated KTaO3. United States. doi:10.1088/1361-648X/aab1a2.
Zhang, Fuxiang, Xi, Jianqi, Zhang, Yanwen, Tong, Yang, Xue, Haizhou, Huang, Rong, Trautmann, Christina, and Weber, William J. 2018. "Local structure and defects in ion irradiated KTaO3". United States. doi:10.1088/1361-648X/aab1a2.
@article{osti_1435309,
title = {Local structure and defects in ion irradiated KTaO3},
author = {Zhang, Fuxiang and Xi, Jianqi and Zhang, Yanwen and Tong, Yang and Xue, Haizhou and Huang, Rong and Trautmann, Christina and Weber, William J.},
abstractNote = {Here, 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.},
doi = {10.1088/1361-648X/aab1a2},
journal = {Journal of Physics. Condensed Matter},
number = 14,
volume = 30,
place = {United States},
year = {2018},
month = {3}
}