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

Abstract

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.

Authors:
; ; ; ;  [1];  [2];  [2]
  1. National Synchrotron Research Center, Nakhon Ratchasima 30000, Thailand and School of Physics, Suranaree University of Technology, Nakhon Ratchasima 30000 (Thailand)
  2. (Thailand)
Publication Date:
OSTI Identifier:
20971868
Resource Type:
Journal Article
Resource Relation:
Journal Name: Applied Physics Letters; Journal Volume: 90; Journal Issue: 10; Other Information: DOI: 10.1063/1.2711200; (c) 2007 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ABSORPTION; ABSORPTION SPECTROSCOPY; CRYSTALS; DOPED MATERIALS; IMPURITIES; MANGANESE; PZT; SYNCHROTRONS; X-RAY SPECTROSCOPY

Citation Formats

Limpijumnong, Sukit, Rujirawat, Saroj, Boonchun, Adisak, Smith, M. F., Cherdhirunkorn, B., National Synchrotron Research Center, Nakhon Ratchasima 30000, and Department of Physics, Thammasat University, Patum Thani 12121. Identification of Mn site in Pb(Zr,Ti)O{sub 3} by synchrotron x-ray absorption near-edge structure: Theory and experiment. United States: N. p., 2007. Web. doi:10.1063/1.2711200.
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. Identification of Mn site in Pb(Zr,Ti)O{sub 3} by synchrotron x-ray absorption near-edge structure: Theory and experiment. United States. doi:10.1063/1.2711200.
Limpijumnong, Sukit, Rujirawat, Saroj, Boonchun, Adisak, Smith, M. F., Cherdhirunkorn, B., National Synchrotron Research Center, Nakhon Ratchasima 30000, and Department of Physics, Thammasat University, Patum Thani 12121. Mon . "Identification of Mn site in Pb(Zr,Ti)O{sub 3} by synchrotron x-ray absorption near-edge structure: Theory and experiment". United States. doi:10.1063/1.2711200.
@article{osti_20971868,
title = {Identification of Mn site in Pb(Zr,Ti)O{sub 3} by synchrotron x-ray absorption near-edge structure: Theory and experiment},
author = {Limpijumnong, Sukit and Rujirawat, Saroj and Boonchun, Adisak and Smith, M. F. and Cherdhirunkorn, B. and National Synchrotron Research Center, Nakhon Ratchasima 30000 and Department of Physics, Thammasat University, Patum Thani 12121},
abstractNote = {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.},
doi = {10.1063/1.2711200},
journal = {Applied Physics Letters},
number = 10,
volume = 90,
place = {United States},
year = {Mon Mar 05 00:00:00 EST 2007},
month = {Mon Mar 05 00:00:00 EST 2007}
}