Open AccessFerroelectric phase transition of perovskite SnTiO3 based on the first principles
Author(s) -
Hong-Jun Ye,
Dawei Wang,
Jiang Zhi-Jun,
Sheng Cheng,
Xiaoyong Wei
Publication year - 2016
Publication title -
wuli xuebao
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.