Computational findings of metastable ferroelectric phases of squaric acid

作     者：Shoji Ishibashi Sachio Horiuchi Reiji Kumai 

作者机构：Research Center for Computational Design of Advanced Functional Materials (CD-FMat) National Institute of Advanced Industrial Science and Technology (AIST) Tsukuba Ibaraki 305-8568 Japan Flexible Electronics Research Center (FLEC) National Institute of Advanced Industrial Science and Technology (AIST) Tsukuba Ibaraki 305-8565 Japan Condensed Matter Research Center (CMRC) and Photon Factory Institute of Materials Structure Science High Energy Accelerator Research Organization (KEK) Tsukuba Ibaraki 305-0801 Japan 

出 版 物：《Physical Review B》 (Phys. Rev. B)

年 卷 期：2018年第97卷第18期

页      面：184102-184102页

核心收录：

基　　金：Japan Society for the Promotion of Science, KAKEN, (16H02301) Ministry of Education, Culture, Sports, Science and Technology, MEXT 

主　　题：Antiferroelectricity Crystal structure Ferroelectricity Piezoelectricity Ferroelectrics Organic compounds Density functional calculations 

摘      要：Antiferroelectric-to-ferroelectric transitions in squaric acid are simulated by computationally applying a static electric field. Depending on the direction of the electric field, two different metastable ferroelectric (and piezoelectric) phases have been found. One of them corresponds to the experimentally confirmed phase, whereas the other is an optimally polarized phase. The structural details of these phases have been determined as a function of the electric field. The spontaneous polarization values of the phases are 14.5 and 20.5 μC/cm2, respectively, and are relatively high among those of the existing organic ferroelectrics.