Charge Transfer and Anharmonicity in Sn2P2S6Ferroelectrics

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Abstract
The first-principles calculations in LDA approach were performed for Sn2P2S6 ferroelectrics. The evolution of energy band structure and charge density distribution clearly illustrate the stereoactivity of the tin atoms lone pair electrons and their leading role in the phase transition nature which is described by three-well potential. Energy levels and charge density distribution were calculated for the tin vacancies acceptor states and for the sulfur vacancies donor states in relaxed structure of the paraelectric phase. Taking into account the named donors and acceptors, small electron polarons at Sn+ cations and small hole polarons at S− anions, the relationship of thermally induced lattice multistability with light induced optical bistability for Sn2P2S6 ferroelectrics-semiconductors was established.

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