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Electronic structures and topological properties in nickelates Lnn+1NinO2n+2

National Science Review 2021年第8期8卷 208-215页

作者： Jiacheng Gao Shiyu Peng Zhijun Wang Chen Fang Hongming Weng Beijing National Laboratory for Condensed Matter Physics Institute of PhysicsChinese Academy of Sciences School of Physical Sciences University of Chinese Academy of Sciences Songshan Lake Materials Laboratory Kavli Institute for Theoretical Sciences Chinese Academy of Sciences Physical Science Laboratory Huairou National Comprehensive Science Center

After the significant discovery of the hole-doped nickelate compound Nd0.8Sr0.2NiO2, analyses of the electronic structure, orbital components, Fermi surfaces and band topology could be helpful to understand the mechanism of its superconductivity. Based on first-principle calculations, we find that Ni3dx~2-y~2states contribute the largest Fermi surface. The Ln5d3z~2-r2states form an electron pocket at, while 5 dxy states form a relatively bigger electron pocket at A. These Fermi surfaces and symmetry characteristics can be reproduced by our two-band model, which consists of two elementary band representations: B1g@1a⊕A1g@1b. We find that there is a band inversion near A, giving rise to a pair of dirac points along M-A below the Fermi level upon including spin-orbit coupling. Furthermore,we perform density functional theory based Gutzwiller(DFT+Gutzwiller) calculations to treat the strong correlation effect of Ni 3 d orbitals. In particular, the bandwidth of 3dx~2-y~2has been renormalized largely.After the renormalization of the correlated bands, the Ni 3 dxy states and the dirac points become very close to the Fermi level. Thus, a hole pocket at A could be introduced by hole doping, which may be related to the observed sign change of the Hall coefficient. By introducing an additional Ni3dxyorbital, the hole-pocket band and the band inversion can be captured in our modified model. Besides, the nontrivial band topology in the ferromagnetic two-layer compound La3Ni2O6is discussed and the band inversion is associated with Ni3dx~2-y~2and La5dxyorbitals.

关键词： nickelate superconductors band representations topological dirac points DFT+Gutzwiller calculations

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