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Abstract Ferroelectric molecular crystals are a promising class of materials with lower cost and environment-friendly preparation process. In this work, by combining first-principles calculations and molecular dynamics simulations, we report… Click to show full abstract
Abstract Ferroelectric molecular crystals are a promising class of materials with lower cost and environment-friendly preparation process. In this work, by combining first-principles calculations and molecular dynamics simulations, we report a systematic study of of ferroelectricity in three molecular ferroelectrics: di-isopropyl-ammonium chloride (DIPAC), di-isopropyl-ammonium bromide (DIPAB) and di-isopropyl-ammonium iodide (DIPAI). Our results agree with previous electronic structure calculations and provide new insights into the mechanism of the phase transition.
Journal Title: Chemical Physics Letters
Year Published: 2019
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