Creating multiferroic and conductive domain walls in common ferroelastic compounds

作     者：Hong Jian Zhao JorgeÍñiguez 

作者机构：Materials Research and Technology DepartmentLuxembourg Institute of Science and Technology(LIST)Avenue des Hauts-Fourneaux 5L-4362 Esch/AlzetteLuxembourg Physics and Materials Science Research UnitUniversity of LuxembourgRue du Brill 41L-4422 BelvauxLuxembourg Physics Department and Institute for Nanoscience and EngineeringUniversity of ArkansasFayettevilleAR 72701USA 

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

年 卷 期：2019年第5卷第1期

页      面：332-338页

核心收录：

学科分类：0809[工学-电子科学与技术（可授工学、理学学位）] 07[理学] 070205[理学-凝聚态物理] 08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 0702[理学-物理学] 

基　　金：Work funded by the Luxembourg National Research Fund through the CORE program(Grant FNR/C15/MS/10458889 NEWALLS) Computational resources provided by PRACE DECI-14 Grant 14DECI0042“WALLS2CRYST” 

主　　题：properties. walls perovskite 

摘      要：Domain walls in ferroelectrics and ferroelastics often present peculiar functional properties,offering an intriguing route toward the design of *** we use first-principles simulations to illustrate an approach for engineering such walls,working with representative ferroelastic perovskites LaGaO_(3) and CaTiO_(3)(insulating,non-magnetic,non-polar).We show that a wide range of substitutional dopants can be used to create long-range-ordered structures confined within the walls of these compounds,yielding functional interfaces with tailor-made *** thus identify clear-cut strategies to produce metallic walls within an insulating ***,we find ways to create magnetic walls that also display ferroelectric order(proper or improper),thus providing an original route to obtain magnetoelectric *** the recent developments on the preparation of high-density domain structures in perovskite films,our results suggest a definite path toward new functional nano-materials.