摘要
采用密度泛函理论对SrVO_3/PbTiO_3双钙钛矿磁电体的界面稳定性、电子结构和磁电系数进行研究。计算结果表明,铁电相和铁磁相之间具有很强的相互作用,这与界面处的V—O和Ti—O共价键密切相关。(001)-SrVO_3/PbTiO_3复合体磁电耦合系数的计算值为3.783×10-9 G·cm2/V,表明其具有良好的磁电耦合性能。当界面取向发生变化时,界面的原子结构和电子结构均发生了明显改变,这导致了(110)-SrVO_3/PbTiO_3复合体的界面键合强度和磁电耦合系数均有明显提高。
The interfacial stability,electronic structure,and magneto-electric coefficient of SrVO_3/PbTiO_3 double perovskite super-lattice were investigated by density functional theory.The computational results show that there exist strong interactions between ferroelectric and ferromagnetic phases,which is related to the V—O and Ti—O covalent bonds at the interfaces.The magneto-electric coupling coefficient for(001)-SrVO_3/PbTiO_3 is calculated to be 3.783×10^(-9)G·cm^2/V,suggesting that the magneto-electric performance of the composite is good.The interfacial atomic and electronic structures change significantly in response to the change of interfacial orientation,leading to the improvement of the interfacial bonding strength and magneto-electric coupling coefficient for(110)-SrVO_3/PbTiO_3 composite.
出处
《中国科技论文》
北大核心
2017年第24期2826-2830,共5页
China Sciencepaper
基金
高等学校博士学科点专项科研基金资助项目(20132301120001)
国家自然科学基金资助项目(21301052)
关键词
物理化学
磁电体
界面结构
密度泛函理论
电子结构
physical chemistry
magnetoelectrics
interfacial structure
density functional theory
electronic structure