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Experimental and Theoretical Investigation of the Room‐Temperature Photoluminescence of Amorphized Pb(Zr,Ti)O 3
Author(s) -
Orhan Emmanuelle,
Pontes Fenelon M.,
Leite Edson R.,
Pizani Paulo S.,
Varela José A.,
Longo Elson
Publication year - 2005
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200500030
Subject(s) - photoluminescence , fourier transform infrared spectroscopy , spectroscopy , transmission electron microscopy , raman spectroscopy , materials science , diffraction , characterization (materials science) , density functional theory , analytical chemistry (journal) , crystallography , optics , nanotechnology , chemistry , optoelectronics , computational chemistry , physics , chromatography , quantum mechanics
Ultrafine PbZr 0.20 Ti 0.80 O 3 was amorphized through high‐energy mechanical milling. The structural evolution through the amorphization process was accompanied by various characterization techniques, such as X‐ray diffraction, Fourier‐transformed IR spectroscopy (FTIR), high‐resolution transmission electron microscopy (HR‐TEM), and Raman spectroscopy. A strong photoluminescence was measured at room temperature for amorphized PbZr 0.20 Ti 0.80 O 3 , and interpreted by means of high‐level quantum mechanical calculations in the density functional theory framework. Three periodic models were used to represent the crystalline and amorphized PbZr 0.20 Ti 0.80 O 3 , and they allowed the calculation of electronic properties that are consistent with the experimental data and that explain the appearance of photoluminescence.