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Title: Local structure and defects in ion irradiated KTaO3

Abstract

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.

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:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1435309
Grant/Contract Number:  
AC05-00OR22725
Resource 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
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; KTaO3; ion irradiation; Raman; EXAFS; defects; DFT

Citation Formats

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., 2018. 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. Mon . "Local structure and defects in ion irradiated KTaO3". United States. doi:10.1088/1361-648X/aab1a2. https://www.osti.gov/servlets/purl/1435309.
@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}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Figures / Tables:

Table 1 Table 1: Chemical potentials of K, Ta, and O used in the DFT calculations of different defect configurations.

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