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Pontes, Fenelon M.
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article
Experimental and Theoretical Investigation of the Room‐Temperature Photoluminescence of Amorphized Pb(Zr,Ti)O 3
Abstract
ltrafine 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.