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Int. J. Mol. Sci. 2012, 13(11), 14356-14384; doi:10.3390/ijms131114356
Article

Electronic Structure and Phase Transition in Ferroelectic Sn2P2S6 Crystal

1,* , 1
, 2
 and 1
Received: 25 July 2012; in revised form: 16 August 2012 / Accepted: 5 October 2012 / Published: 6 November 2012
(This article belongs to the Special Issue Molecular Symmetry)
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Abstract: 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.
Keywords: ferroelectricity; phase transition; chemical bonding ferroelectricity; phase transition; chemical bonding
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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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.

AMA Style

Glukhov K, Fedyo K, Banys J, Vysochanskii Y. Electronic Structure and Phase Transition in Ferroelectic Sn2P2S6 Crystal. International Journal of Molecular Sciences. 2012; 13(11):14356-14384.

Chicago/Turabian Style

Glukhov, Konstantin; Fedyo, Kristina; Banys, Juras; Vysochanskii, Yulian. 2012. "Electronic Structure and Phase Transition in Ferroelectic Sn2P2S6 Crystal." Int. J. Mol. Sci. 13, no. 11: 14356-14384.



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