Electronic Structure and Phase Transition in Ferroelectic $\rm \mathbf{Sn_2P_2S_6}$ Crystal

Details Electronic Structure and Phase Transition in Ferroelectic $\rm \mathbf{Sn_2P_2S_6}$ Crystal Electronic Structure and Phase Transition in Ferroelectic $\rm \mathbf{Sn_2P_2S_6}$ Crystal

2011-08-11

arxiv.org/abs/1108.2390v3

Physics

Condensed Matter

Materials Science

15 pages, 11 figures (to be published)

Scientific paper

For $\rm Sn_2P_2S_6$ ferroelectrics by first-principles calculations an analysis of the $\rm P_2S_6$ cluster electronic structure and their comparison with crystal valence band in paraelectric and ferroelectric phases has been done and the origin of ferroelectricity has been outlined. It was established that the spontaneous polarization follows from the stereochemical activity of the electron lone pair of tin cations that is determined by hybridization with $\rm P_2S_6$ molecular orbitals. Increase of the chemical bonds covalence and their rearrangement are related to the valence band changes at transition from paraelectric phase to ferroelectric one.

Affiliated with

Also associated with

No associations

Rating

Electronic Structure and Phase Transition in Ferroelectic $\rm \mathbf{Sn_2P_2S_6}$ Crystal 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 Electronic Structure and Phase Transition in Ferroelectic $\rm \mathbf{Sn_2P_2S_6}$ Crystal, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Electronic Structure and Phase Transition in Ferroelectic $\rm \mathbf{Sn_2P_2S_6}$ Crystal will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-276041