Hybrid density functional theory LCAO calculations on phonons in Ba (Ti,Zr,Hf) O3

Details Hybrid density functional theory LCAO calculations on phonons in Ba (Ti,Zr,Hf) O3 Hybrid density functional theory LCAO calculations on phonons in Ba (Ti,Zr,Hf) O3

2010-10-06

arxiv.org/abs/1010.1170v1

Physics

Condensed Matter

Materials Science

9 pages

Scientific paper

Phonon frequencies at {\Gamma},X,M,R-points of Brilloin zone in cubic phase of Ba(Ti,Zr,Hf)O3 were first time calculated by frozen phonon method using density functional theory (DFT) with hybrid exchange correlation functional PBE0. The calculations use linear combination of atomic orbitals (LCAO) basis functions as implemented in CRYSTAL09 computer code. The Powell algorithm was applied for basis set optimization. In agreement with the experimental observations the structural instability via soft modes was found only in BaTiO3. A good quantitative agreement was found between the theoretical and experimental phonon frequency predictions in BaTiO3 and BaZrO3. It is concluded that the hybrid PBE0 functional is able to predict correctly the structural stability and phonon properties in perovskites.

Affiliated with

Also associated with

No associations

Rating

Hybrid density functional theory LCAO calculations on phonons in Ba (Ti,Zr,Hf) O3 does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Hybrid density functional theory LCAO calculations on phonons in Ba (Ti,Zr,Hf) O3, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Hybrid density functional theory LCAO calculations on phonons in Ba (Ti,Zr,Hf) O3 will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-428128