Two-dimensional ferroelectrics from high throughput computational screening

作     者：Mads Kruse Urko Petralanda Morten N.Gjerding Karsten W.Jacobsen Kristian S.Thygesen Thomas Olsen 

作者机构：CAMDDepartment of PhysicsTechnical University of DenmarkDK-2800 Kongens LyngbyDenmark 

出 版 物：《npj Computational Materials》 (计算材料学（英文）)

年 卷 期：2023年第9卷第1期

页      面：1901-1911页

核心收录：

学科分类：08[工学] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0703[理学-化学] 0702[理学-物理学] 

基　　金：M.K.and T.O.were supported by the Danish Independent Research Foundation,Grant number 9040-00269B.U.P T.O.were supported by the Villum foundation,Grant No.00028145 

主　　题：materials polarization plane 

摘      要：We report a high throughput computational search for two-dimensional ferroelectric *** starting point is 252 pyroelectric materials from the computational 2D materials database(C2DB)and from these we identify 63 *** particular we find 49 materials with in-plane polarization,8 materials with out-of-plane polarization and 6 materials with coupled in-plane and out-of-plane *** of the known 2D ferroelectrics are recovered by the screening and the far majority of the predicted ferroelectrics are known as bulk van der Waals bonded compounds,which makes them accessible by direct *** roughly 25%of the materials we find a metastable state in the non-polar structure,which may imply a first order transition to the polar ***,we list the magnetic pyroelectrics extracted from the C2DB and focus on the case of VAgP2Se6,which exhibits a three-state switchable polarization vector that is strongly coupled to the magnetic excitation spectrum.