Dynamics of lattice disorder in perovskite materials, polarization nanoclusters and ferroelectric domain wall structures

作     者：Jan Očenášek Ján Minár Jorge Alcalá 

作者机构：New Technologies Research CentreUniversity of West Bohemia in Pilsen30614 PlzeňCzech Republic Department of Materials Science and Metallurgical EngineeringInSupETSEIBUniversitat Politècnica de Catalunya08028 BarcelonaSpain 

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：1137-1149页

核心收录：

学科分类：07[理学] 070205[理学-凝聚态物理] 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：J.A.acknowledges financial support by Ministerio de Ciencia e Innovación(Grant PID2019-106744GB-I00 to the UPC) The work by J.O.and J.M.was sponsored by The Ministry of Education,Youth and Sports under grant CEDAMNF CZ.02.1.01/0.0/0.0/15_003/0000358(Czech Republic) 

主　　题：perovskite lattice ferroelectric 

摘      要：The nexus between classic ferroelectricity and the structure of perovskite materials hinges on the concept of lattice *** the ordered perovskites display short-range displacements of the central cations around their equilibrium points,the lattice disorder dynamically unfolds to generate a myriad of distorted rhombohedral lattices characterized by the hopping of the central cations across*** is discovered that the lattice disorder correlates with the emergence of minimum configuration energypathways for the central cations,resulting in spatially modulated ultrafast polarization nanocluster arrangements that are stabilized by the electric charge defects in the *** high-resolution phonon dispersion analyses encompassing molecular dynamics(MD)and density functional theory(DFT)simulations,we provide unequivocal evidence linking the hopping of central cations to the development of diffuse soft phonon modes observed throughout the phase transitions of the *** massive MD simulations,we unveil the impact of lattice disorder on the structures of domain walls at finite-temperature vis-à-vis collective activation and deactivation of***,our simulations demonstrate the development of hierarchical morphotropic phase boundary(MPB)nanostructures under the combined influence of externally applied pressure and stress relaxation,characterized by sudden emergence of zig-zagged monoclinic arrangements that involve dualshifts of the central *** findings have implications for tailoring MPBs in thin-film structures and for the light-induced mobilization of *** are finally uncovered to the exploration of lattice disorder through gradual shear strain application.