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Local structure determination of the nonlinear optical material LiNbO 3 using XRD
Author(s) -
Saravanan R.,
Thirumalaisamy T. K.,
Kajitani T.
Publication year - 2011
Publication title -
physica status solidi (a)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.532
H-Index - 104
eISSN - 1862-6319
pISSN - 1862-6300
DOI - 10.1002/pssa.201127184
Subject(s) - diffractometer , band gap , electron density , materials science , crystal structure , pair distribution function , electronic band structure , electron , molecular physics , density of states , crystallography , chemistry , condensed matter physics , optoelectronics , physics , quantum mechanics
The ultimate crystal and electronic structure will give complete information of nonlinear materials for their potential applications. The electron density distribution and local structure of the nonlinear optical material LiNbO 3 have been studied and analyzed. Powder X‐ray data of LiNbO 3 is analyzed in terms of local structure. The bonding between the atoms has been studied using maximum entropy method and the bond‐length distribution using pair distribution function. The three‐dimensional, two‐dimensional electron density maps, and one‐dimensional electron density profiles have been constructed and analyzed. The particle size of LiNbO 3 has been analyzed using X‐ray diffractometer and SEM. The band gap energy has also been calculated using UV–visible absorption spectra.