Modelling of the electronic and ferroelectric properties of trichloroacetamide using Monte Carlo and first-principles calculations
作者机构：Hubei Collaborative Innovation Center for Advanced Organic Chemical MaterialsHubei Key Laboratory of Ferro&Piezoelectric Materials and DevicesFaculty of Physics&Electronic SciencesHubei UniversityWuhan 430062PR China School of SciencesHubei Automotive Industries InstituteShiyan 442002PR China
出 版 物：《Journal of Materiomics》 (无机材料学学报（英文）)
年 卷 期：2017年第3卷第2期
页 面：130-134页
核心收录：
学科分类：08[工学] 080502[工学-材料学] 0805[工学-材料科学与工程（可授工学、理学学位）]
基 金：Research supported by the National Science Foundation of China(Grant Nos.11474088,11504099 and 11274103) Natural Science Foundation of Hubei Provincial Department of Education(Grant No.Q20141005) the Applied Basic Research Programs of Wuhan City(Grant No.2014010101010006)
主 题：First-principles study Monte Carlo Trichloroacetamide TCAA Organic ferroelectrics
摘 要：The electronic structure and ferroelectric mechanism of trichloroacetamide were studied using first principles calculations and density functional theory within the generalized gradient *** both Bader charge and electron deformation density,large molecular spontaneous polarization is found to originate from the charge transfer cause by the strong“push-pulleffect of electron-releasing interacting with electron-withdrawing *** intermolecular hydrogen bonds,Ne-H…O,produce dipole moments in adjacent molecules to be aligned with each *** also reduce the potential energy of the molecular chain threaded by hydrogen *** to the symmetric crystalline properties,however,the polarization of trichloroacetamide is mostly compensated and therefore *** the Berry Phase method,the spontaneous polarization of trichloroacetamide was simulated,and good agreement with the experimental values was *** the polarization characteristics of trichloroacetamide,we constructed a one-dimensional ferroelectric Hamiltonian model to calculate the ferroelectric properties of *** the Hamiltonian model,the thermal properties and ferroelectricity of trichloroacetamide were studied using the Monte Carlo method,and the Tc value was calculated.
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