Structure Optimization and Frozen Phonons in LiNbO3

Details Structure Optimization and Frozen Phonons in LiNbO3 Structure Optimization and Frozen Phonons in LiNbO3

1999-02-19

arxiv.org/abs/cond-mat/9902274v1

Physics

Condensed Matter

Materials Science

presented at the '99 Williamsburg Conference on Ferroelectrics. 8 pages with 2 embedded postscript figures, uses elsart.cls

Scientific paper

The equilibrium ground-state structure of LiNbO3 in the paraelectric and ferroelectric phases is fully optimized in a first-principles calculation using the full-potential linearized augmented plane wave method. The equilibrium volume, c/a ratio and all (four, in the ferroelectric phase) internal parameters are found to be in good agreement with the experimental data. Frozen phonon calculations are performed for TO-Gamma phonons corresponding to the A1 and A2 irreducible representations of the R3c space group in the ferroelectric phase. The comparison with available experimental frequencies for the A1 modes is satisfactory (including the 6Li isotope effect), and the displacement patterns are unambiguously attributed. For the (Raman inactive) A2 modes, phonon frequencies and eigenvectors are predicted.

Affiliated with

Also associated with

No associations

Rating

Structure Optimization and Frozen Phonons in LiNbO3 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 Structure Optimization and Frozen Phonons in LiNbO3, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Structure Optimization and Frozen Phonons in LiNbO3 will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-81017