Identification of Mn site in Pb(Zr,Ti)O{sub 3} by synchrotron x-ray absorption near-edge structure: Theory and experiment
- National Synchrotron Research Center, Nakhon Ratchasima 30000, Thailand and School of Physics, Suranaree University of Technology, Nakhon Ratchasima 30000 (Thailand)
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.
- OSTI ID:
- 20971868
- Journal Information:
- Applied Physics Letters, Vol. 90, Issue 10; Other Information: DOI: 10.1063/1.2711200; (c) 2007 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); ISSN 0003-6951
- Country of Publication:
- United States
- Language:
- English
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