Identification of Mn site in Pb(Zr,Ti)O{sub 3} by synchrotron x-ray absorption near-edge structure: Theory and experiment

Synchrotron x-ray absorption near-edge structure (XANES) experiments are performed on Mn-doped PbZr{sub 1-x}Ti{sub x}O{sub 3} 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 T...

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Bibliographic Details
Published in:Applied physics letters 2007-03, Vol.90 (10)
Main Authors: Limpijumnong, Sukit, Rujirawat, Saroj, Boonchun, Adisak, Smith, M. F., Cherdhirunkorn, B., National Synchrotron Research Center, Nakhon Ratchasima 30000, Department of Physics, Thammasat University, Patum Thani 12121
Format: Article
Language:English
Subjects:
ABSORPTION
ABSORPTION SPECTROSCOPY
CRYSTALS
DOPED MATERIALS
IMPURITIES
MANGANESE
MATERIALS SCIENCE
PZT
SYNCHROTRONS
X-RAY SPECTROSCOPY
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Summary:Synchrotron x-ray absorption near-edge structure (XANES) experiments are performed on Mn-doped PbZr{sub 1-x}Ti{sub x}O{sub 3} 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.
ISSN:0003-6951
1077-3118
DOI:10.1063/1.2711200