Electron engineering of metallic multiferroic polarons in epitaxial BaTiO_(3)  

作　　者：Tao Xu Takahiro Shimada Yasumitsu Araki Masataka Mori Gen Fujimoto Jie Wang Tong-Yi Zhang Takayuki Kitamura 

机构地区：[1]Materials Genome Institute,Shanghai University,Shanghai Materials Genome Institute,Shanghai 200444,China [2]Department of Mechanical Engineering and Science,Kyoto University,Nishikyo-ku,Kyoto 615-8540,Japan [3]Department of Engineering Mechanics,School of Aeronautics and Astronautics,Zhejiang University,Hangzhou 310027,China

出　　处：《npj Computational Materials》2019年第1期940-946,共7页计算材料学（英文）

基　　金：The authors acknowledge the financial support for T.X.by the National Natural Science Foundation of China(Grant no.11802169);for T.S.and T.K.by JSPS KAKENHI(25000012,26289006,15K13831,and 17H03145);for J.W.by the Fundamental Research Funds for the Central Universities 2018XZZX001-05,and for T.Y.Z.by the 111 project(No.D16002)from the State Administration of Foreign Experts Affairs and the Ministry of Education,PRC.

摘　　要：The coexistence of ferroelectricity,conductivity,and magnetism in a single-phase material has attracted considerable attention due to fundamental interest and tremendous technological potential.However,their mutually exclusive mechanisms hinder the discovery of multifunctional conducting multiferroics.Here,we propose a new material design approach for electron engineering to enable these conflicting properties to coexist.We use first principles calculations to demonstrate that appropriate mechanical strain can turn the excess electrons in doped BaTiO_(3) from a free-carrier configuration to a localized polaronic state by modulating the electron–phonon coupling.The resulting localized spin-polarized electron survives the host ferroelectricity and consequently manifests as a multiferroic polaron.The multiferroic properties coexist with the electronic conductivity arising from the highhopping mobility of the polaron,which enables the doped epitaxial BaTiO_(3) to act as a multiferroic conducting material.This mechanical control over the electron configuration is a potential path toward unusual coexisting properties.

关 键 词：properties POLARON FERROELECTRIC 

分 类 号：O48[理学—固体物理]