Next Article in Journal
Monitoring Biosensor Activity in Living Cells with Fluorescence Lifetime Imaging Microscopy
Next Article in Special Issue
Molecular Eigensolution Symmetry Analysis and Fine Structure
Previous Article in Journal
Selection of Suitable Reference Genes for Normalization of Quantitative Real-Time PCR in Cartilage Tissue Injury and Repair in Rabbits
Previous Article in Special Issue
The Structure Lacuna
Article Menu

Export Article

Open AccessArticle
Int. J. Mol. Sci. 2012, 13(11), 14356-14384;

Electronic Structure and Phase Transition in Ferroelectic Sn2P2S6 Crystal

Institute for Solid State Physics and Chemistry, Uzhgorod National University, Voloshyn Street 54, Uzhgorod 88000, Ukraine
Faculty of Physics, Vilnius University, LT-10222 Vilnius, Lithuania
Author to whom correspondence should be addressed.
Received: 25 July 2012 / Revised: 16 August 2012 / Accepted: 5 October 2012 / Published: 6 November 2012
(This article belongs to the Special Issue Molecular Symmetry)
Full-Text   |   PDF [16474 KB, uploaded 19 June 2014]


An analysis of the P2S6 cluster electronic structure and its comparison with the crystal valence band in the paraelectric and ferroelectric phases has been done by first-principles calculations for Sn2P2S6 ferroelectrics. 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, which is determined by hybridization with P2S6 molecular orbitals. The chemical bonds covalence increase and rearrangement are related to the valence band changes at transition from the paraelectric phase to the ferroelectric phase. View Full-Text
Keywords: ferroelectricity; phase transition; chemical bonding ferroelectricity; phase transition; chemical bonding
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

Share & Cite This Article

MDPI and ACS Style

Glukhov, K.; Fedyo, K.; Banys, J.; Vysochanskii, Y. Electronic Structure and Phase Transition in Ferroelectic Sn2P2S6 Crystal. Int. J. Mol. Sci. 2012, 13, 14356-14384.

Show more citation formats Show less citations formats

Related Articles

Article Metrics

Article Access Statistics



[Return to top]
Int. J. Mol. Sci. EISSN 1422-0067 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top