Electronic structure of cuprate-nickelate infinite-layer heterostructure
Dachuan Chen(陈大川)1,2, Paul Worm3, Liang Si(司良)4,3, Chunxiao Zhang(张春小)5, Fenglin Deng(邓凤麟)1, Peiheng Jiang(蒋沛恒)1,†, and Zhicheng Zhong(钟志诚)1,‡
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
Abstract The discovery of superconductivity in Sr/Ca-doped infinite-layer nickelates Nd(La)NiO2 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 LaNiO2 and cuprate CaCuO2, we investigate the crystal, electronic and magnetic properties of LaNiO2:CaCuO2 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-3dx2-y2 and Ni-3dx2-y2 orbitals is obtained. The weak interlayer hopping between Cu and Ni leaves a parallel band contributed by Ni/Cu-3dx2-y2 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.
(Magnetic properties of interfaces (multilayers, superlattices, heterostructures))
Fund: Project supported by the National Key Research and Development Program of China (Grant Nos.2021YFA0718900 and 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), and the K. C. Wong Education Foundation (Grant No.GJTD-2020-11). Calculations were performed at the Supercomputing Center of Ningbo Institute of Materials Technology and Engineering and Vienna Scientific Clusters (VSC).
Dachuan Chen(陈大川), Paul Worm, Liang Si(司良), Chunxiao Zhang(张春小), Fenglin Deng(邓凤麟), Peiheng Jiang(蒋沛恒), and Zhicheng Zhong(钟志诚) Electronic structure of cuprate-nickelate infinite-layer heterostructure 2023 Chin. Phys. B 32 087105
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