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- Title
Ferroelectric mechanism of croconic acid: a first-principles and Monte Carlo study.
- Authors
Cai, Yaxuan; Luo, Shijun; Zhu, Zhanwu; Gu, Haoshuang
- Abstract
The ferroelectric mechanism of croconic acid in terms of the electronic structure and the molecular structure was studied by first principles using the density functional theory with the generalized gradient approximation. The spontaneous polarization (Ps) was simulated by the Berry phase method. It is found that the large polarization originates from charge transfer due to the strong "push-pull" effect of electron-releasing and -withdrawing groups along the hydrogen bond. According to the characteristics of polarization of croconic acid, we constructed a one-dimensional ferroelectric Hamiltonian model to describe the ferroelectric properties of croconic acid. Based on the Hamiltonian model, the thermal properties of the ferroelectricity of croconic acid were studied by Monte Carlo method. The simulated Curie temperature is 756 K, and the spontaneous polarization keeps well temperature range stability up to 400 K. These results are in good agreement with the experimental data.
- Publication
The Journal of chemical physics, 2013, Vol 139, Issue 4, p044702
- ISSN
1089-7690
- Publication type
Journal Article
- DOI
10.1063/1.4813500