Article (Scientific journals)
Raman scattering intensities in BaTiO3 and PbTiO3 prototypical ferroelectrics from density functional theory
Hermet, Patrick; Veithen, M.; Ghosez, Philippe
2009In Journal of Physics: Condensed Matter, 21, p. 215901
Peer Reviewed verified by ORBi
 

Files


Full Text
2009-JPCM21-215901.pdf
Publisher postprint (529.85 kB)
Request a copy

All documents in ORBi are protected by a user license.

Send to



Details



Abstract :
[en] Nonlinear optical susceptibilities and Raman scattering spectra of the ferroelectric phases of BaTiO3 and PbTiO3 are computed using a first-principles approach based on density functional theory and taking advantage of a recent implementation based on the nonlinear response formalism and the 2n + 1 theorem. These two prototypical ferroelectric compounds were chosen to demonstrate the accuracy of the Raman calculation based both on their complexity and their technological importance. The computation of the Raman scattering intensities has been performed not only for the transverse optical modes, but also for the longitudinal optical ones. The agreement between the measured and computed Raman spectra of these prototypical ferroelectrics is remarkable for both the frequency position and the intensity of Raman lines. This agreement presently demonstrates the state-of-the-art in the computation of Raman responses on one of the most complex systems, ferroelectrics, and constitutes a step forward in the reliable prediction of their electro-optical responses.
Disciplines :
Physics
Author, co-author :
Hermet, Patrick ;  Université de Liège - ULiège > Département de physique > Physique théorique des matériaux
Veithen, M.
Ghosez, Philippe  ;  Université de Liège - ULiège > Département de physique > Physique théorique des matériaux
Language :
English
Title :
Raman scattering intensities in BaTiO3 and PbTiO3 prototypical ferroelectrics from density functional theory
Publication date :
2009
Journal title :
Journal of Physics: Condensed Matter
ISSN :
0953-8984
eISSN :
1361-648X
Publisher :
Institute of Physics, Bristol, United Kingdom
Volume :
21
Pages :
215901
Peer reviewed :
Peer Reviewed verified by ORBi
Available on ORBi :
since 02 December 2009

Statistics


Number of views
108 (0 by ULiège)
Number of downloads
1 (0 by ULiège)

Scopus citations®
 
59
Scopus citations®
without self-citations
55
OpenCitations
 
43

Bibliography


Similar publications



Contact ORBi