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

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