First-principles study of vibrational and dielectric properties of β-Si3N4

Details First-principles study of vibrational and dielectric properties of β-Si3N4 First-principles study of vibrational and dielectric properties of β-Si3N4

2011-07-16

arxiv.org/abs/1107.3213v1

Physical Review B 74, 174301 (2006)

Physics

Condensed Matter

Materials Science

15pages, 1 figure, 5 tables

Scientific paper

First-principles calculations have been conducted to study the structural, vibrational and dielectric properties of {\beta}-Si3N4. Calculations of the zone-center optical-mode frequencies (including LO-TO splittings), Born effective charge tensors for each atom, dielectric constants, using density functional perturbation theory, are reported. The fully relaxed structural parameters are found to be in good agreement with experimental data. All optic modes are identified and agreement of theory with experiment is excellent. The static dielectric tensor is decomposed into contributions arising from individual infrared-active phonon modes. It is found that high-frequency modes mainly contribute to the lattice dielectric constant.

Affiliated with

Also associated with

No associations

Rating

First-principles study of vibrational and dielectric properties of β-Si3N4 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 First-principles study of vibrational and dielectric properties of β-Si3N4, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and First-principles study of vibrational and dielectric properties of β-Si3N4 will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-550347