Electronic structure of cuprate-nickelate infinite-layer heterostructure  

作　　者：陈大川 Paul Worm 司良 张春小 邓凤麟 蒋沛恒 钟志诚 Dachuan Chen;Paul Worm;Liang Si;Chunxiao Zhang;Fenglin Deng;Peiheng Jiang;Zhicheng Zhong(CAS Key Laboratory of Magnetic Materials and Devices&Zhejiang Province Key Laboratory of Magnetic Materials and Application Technology,Ningbo Institute of Materials Technology and Engineering,Chinese Academy of Sciences,Ningbo 315201,China;College of Materials Science and Opto-Electronic Technology,University of Chinese Academy of Sciences,Beijing 100049,China;Institut für Festkörperphysik,TU Wien,Vienna 1040,Austria;School of Physics,Northwest University,Xi'an 710127,China;School of Physics and Optoelectronic Engineering,Shandong University of Technology,Shandong 250049,China)

机构地区：[1]CAS Key Laboratory of Magnetic Materials and Devices&Zhejiang Province Key Laboratory of Magnetic Materials and Application Technology,Ningbo Institute of Materials Technology and Engineering,Chinese Academy of Sciences,Ningbo 315201,China [2]College of Materials Science and Opto-Electronic Technology,University of Chinese Academy of Sciences,Beijing 100049,China [3]Institut für Festkörperphysik,TU Wien,Vienna 1040,Austria [4]School of Physics,Northwest University,Xi'an 710127,China [5]School of Physics and Optoelectronic Engineering,Shandong University of Technology,Shandong 250049,China

出　　处：《Chinese Physics B》2023年第8期391-396,共6页中国物理B（英文版）

基　　金：Project supported by the National Key Research and Development Program of China(Grant Nos.2021YFA0718900and 2022YFA1403000);the Key Research Program of Frontier Sciences of CAS(Grant No.ZDBS-LY-SLH008);the National Natural Science Foundation of China(Grant Nos.11974365,12004400,and 51931011);the Science Center of the National Natural Science Foundation of China(Grant No.52088101);the K.C.Wong Education Foundation(Grant No.GJTD-2020-11)。

摘　　要：The discovery of superconductivity in Sr/Ca-doped infinite-layer nickelates Nd(La)NiO_(2)thin films inspired extensive experimental and theoretical research.However,research on the possibilities of enhanced critical temperature by interface heterostructure is still lacking.Due to the similarities of the crystal structure and band structure of infinite-layer nickelate La NiO_(2)and cuprate CaCuO_(2),we investigate the crystal,electronic and magnetic properties of La NiO_(2):CaCuO_(2)heterostructure using density functional theory and dynamical mean-field theory.Our theoretical results demonstrate that,even a very weak inter-layer z-direction bond is formed,an intrinsic charge transfer between Cu-3d_(x^(2)-y^(2))and Ni-3d_((x^(2)-y^(2)))orbitals is obtained.The weak interlayer hopping between Cu and Ni leaves a parallel band contributed by Ni/Cu-3d_((x^(2)-y^(2)))orbitals near the Fermi energy.Such an infinite-layer heterostructure with negligible interlayer interaction and robust charge transfer opens a new way for interface engineering and nickelate superconductors.

关 键 词：nickelate superconductor infinite-layer oxide perovskite heterostructure 

分 类 号：O469[理学—凝聚态物理]