Ferroelectric phase transition of perovskite SnTiO3 based on the first principles | Zendy

Hong-Jun Ye | Zendy; Wang Dawei | Zendy; Zhijun Jiang | Zendy; Sheng Cheng | Zendy; Xiaoyong Wei | Zendy

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Ferroelectric phase transition of perovskite SnTiO3 based on the first principles

Author(s) -

Hong-Jun Ye,

Wang Dawei,

Zhijun Jiang,

Sheng Cheng,

Xiaoyong Wei

Publication year - 2016

Publication title -

acta physica sinica

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.199

H-Index - 47

ISSN - 1000-3290

DOI - 10.7498/aps.65.237101

Subject(s) - ferroelectricity , pyroelectricity , phase transition , materials science , dielectric , hamiltonian (control theory) , condensed matter physics , capacitor , piezoelectricity , perovskite (structure) , monte carlo method , ab initio , computation , physics , optoelectronics , computer science , quantum mechanics , voltage , algorithm , chemistry , crystallography , mathematical optimization , mathematics , statistics , composite material

Due to their spontaneous polarizations, ferroelectric materials have excellent dielectric, piezoelectric, pyroelectric properties, which enable them to be employed in many applications, such as capacitors, filters, sensors, detectors, and transducers, etc. In this paper, we use a first-principles-based effective Hamiltonian method to investigate perovskite SnTiO3, obtain essential coefficients for the effective Hamiltonian via ab initio computations, which are used in subsequent Monte-Carlo simulations to predict the phase transition temperature of SnTiO3, and different structural phases involved in such phase transition.

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