Title: Database mining and first-principles assessment of organic proton-transfer ferroelectrics Show Chinese title

Title: 数据库挖掘与有机质子转移铁电体的第一性原理评估

Abstract: In organic proton-transfer ferroelectrics (OPTFe), molecules are linked together in a hydrogen-bonded network and proton transfer (PT) between molecules is the dominant mechanism of ferroelectric switching. Their fast switching frequencies make them attractive alternatives to conventional ceramic ferroelectrics, which contain rare and/or toxic elements, and require high processing temperatures. In this study, we mined the Cambridge Structural Database for potential OPTFes, uncovering all previously reported compounds, both tautomers and co-crystals, in addition to seven new candidate tautomers. The mining was based on identifying polar crystal structures with pseudo center-of-symmetry and viable PT paths. The spontaneous polarization and PT barriers were assessed using density functional theory. Show Chinese abstract

Abstract: 在有机质子转移铁电体（OPTFe）中，分子通过氢键网络相互连接，分子间的质子转移（PT）是铁电切换的主要机制。 它们的快速切换频率使其成为传统陶瓷铁电体的有吸引力的替代品，这些陶瓷铁电体含有稀有和/或有毒元素，并且需要高温加工。 在本研究中，我们挖掘了剑桥结构数据库以寻找潜在的OPTFe，揭示了所有之前报道的化合物，包括两种互变异构体和共晶，此外还有七个新的候选互变异构体。 挖掘基于识别具有伪对称中心的极性晶体结构和可行的PT路径。 使用密度泛函理论评估了自发极化和PT势垒。