关键词: 有效哈密顿量/
第一性原理计算/
钙钛矿/
蒙特卡罗模拟
English Abstract
Ferroelectric phase transition of perovskite SnTiO3 based on the first principles
Ye Hong-Jun1,2,Wang Da-Wei3,
Jiang Zhi-Jun3,
Cheng Sheng3,
Wei Xiao-Yong1
1.Electronic Materials Research Laboratory, Key Laboratory of the Ministry of Education and International Center for Dielectric Research, Xi'an Jiaotong University, Xi'an 710049, China;
2.College of Science, Air Force Engineering University, Xi'an 710043, China;
3.State Key Laboratory for Mechanical Behavior of Materials, School of Electronic and Information Engineering, Xi'an Jiaotong University, Xi'an 710049, China
Fund Project:Project supported by the National Natural Science Foundation of China (Grant Nos. 51390472, 11574246, U1537210), the National Basic Research Program of China (Grant Nos. 2015CB654903, 2015CB654602), the International Collaboration Program, China (Grant No. 2013DFR50470), and the 111 Project, China (Grant No. B14040).Received Date:09 July 2016
Accepted Date:11 September 2016
Published Online:05 December 2016
Abstract: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.
Keywords: effective Hamiltonian/
ab initio/
perovskite/
Monte-Carlo
