Reference : Raman and infrared spectra of multiferroic bismuth ferrite from first principles
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Physics
http://hdl.handle.net/2268/31098
Raman and infrared spectra of multiferroic bismuth ferrite from first principles
English
Hermet, Patrick mailto [Université de Liège - ULg > Département de physique > Physique théorique des matériaux >]
Goffinet, Marco mailto [Université de Liège - ULg > Département de physique > Physique théorique des matériaux >]
Kreisel, J. [> > > >]
Ghosez, Philippe mailto [Université de Liège - ULg > Département de physique > Physique théorique des matériaux >]
2007
Physical Review. B, Condensed Matter and Materials Physics
American Physical Society
75
220102(R)
Yes (verified by ORBi)
International
1098-0121
1550-235X
Woodbury
NY
[en] The entire zone-center phonon spectrum of the R3c ferroelectric antiferromagnetic phase of bismuth ferrite is computed using a first-principles approach based on density functional theory. Two phonon modes exhibiting eigendisplacement vectors that strongly overlap with the atomic distortions taking place at the ferroelectric structural phase transition are identified and give support to a transition with displacive character. Both Raman and infrared reflectivity spectra are also computed, providing benchmark theoretical results for the assignment of experimental spectra.
Researchers ; Professionals
http://hdl.handle.net/2268/31098
10.1103/PhysRevB.75.220102

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