Electronic Structure and Phase Transition in Ferroelectic Sn2P2S6 Crystal

International Journal of Molecular Sciences

Konstantin Glukhov¹  Kristina Fedyo¹  Juras Banys² 

[1] Institute for Solid State Physics and Chemistry, Uzhgorod National University, Voloshyn Street 54, Uzhgorod 88000, Ukraine; E-Mails:;Faculty of Physics, Vilnius University, LT-10222 Vilnius, Lithuania; E-Mail:

关键词: ferroelectricity;    phase transition;    chemical bonding;   

DOI  :  10.3390/ijms131114356

来源: mdpi

【 摘 要 】

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.

【 授权许可】

CC BY   
© 2012 by the authors; licensee Molecular Diversity Preservation International, Basel, Switzerland.