Authors
Peiheng Jiang, Liang Si, Zhaoliang Liao, Zhicheng Zhong
Publication date
2019/11/15
Journal
Physical Review B
Volume
100
Issue
20
Pages
201106
Publisher
American Physical Society
Description
The discovery of infinite-layer nickelate superconductor marks the new era in the field of superconductivity. In the rare-earth () nickelates , although the Ni is also of electronic configuration, analogous to Cu in cuprates, whether electronic structures in infinite-layer nickelate are the same as cuprate and possess the single-band feature as well are still open questions. To illustrate the electronic structure of rare-earth infinite-layer nickelate, we perform first-principles calculations of and compounds and compare them with that of using the hybrid functional method together with Wannier projection and group symmetry analysis. Our results indicate that the Ni in the has weak hybridization with other orbitals and exhibits the characteristic single-band feature, whereas in , the Nd orbital hybridizes with Ni and is a non-negligible ingredient for transport and even high …
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