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Identification of Mn site in Pb(Zr,Ti)O3 by synchrotron x-ray absorption near-edge structure: Theory and experiment

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5 Author(s)
Limpijumnong, Sukit ; National Synchrotron Research Center, Nakhon Ratchasima 30000, Thailand and School of Physics, Suranaree University of Technology, Nakhon Ratchasima 30000, Thailand ; Rujirawat, Saroj ; Boonchun, Adisak ; Smith, M.F.
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Synchrotron x-ray absorption near-edge structure (XANES) experiments are performed on Mn-doped PbZr1-xTixO3 samples (PZT) and compared with first-principles XANES simulations. The features of the measured Mn K-edge XANES are consistent with the first-principles XANES of Mn on the Ti/Zr site and inconsistent with Mn on other sites. The clear agreement between measured and first-principles theoretical XANES spectra reported here is by far the strongest evidence of Mn substituting for Ti/Zr in PZT. This work illustrates that a first-principles supercell framework, which is popularly used to study impurities in crystals, can be used in conjunction with XANES measurement in order to identify an impurity structure with a high degree of confidence. This approach may thus be broadly applicable to study impurities in other crystals.

Published in:

Applied Physics Letters  (Volume:90 ,  Issue: 10 )

Date of Publication:

Mar 2007

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