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- W2976894506 abstract "The discovery of infinite-layer nickelate superconductor marks the new era in the field of superconductivity. In the rare-earth ($R$) nickelates $mathrm{RNi}{mathrm{O}}_{2}$, although the Ni is also of ${d}^{9}$ electronic configuration, analogous to Cu ${d}^{9}$ 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 $mathrm{LaNi}{mathrm{O}}_{2}$ and $mathrm{NdNi}{mathrm{O}}_{2}$ compounds and compare them with that of $mathrm{CaCu}{mathrm{O}}_{2}$ using the hybrid functional method together with Wannier projection and group symmetry analysis. Our results indicate that the Ni ${{d}_{{x}^{2}}}_{ensuremath{-}{y}^{2}}$ in the $mathrm{LaNi}{mathrm{O}}_{2}$ has weak hybridization with other orbitals and exhibits the characteristic single-band feature, whereas in $mathrm{NdNi}{mathrm{O}}_{2}$, the Nd $f$ orbital hybridizes with Ni ${d}_{{x}^{2}ensuremath{-}{y}^{2}}$ and is a non-negligible ingredient for transport and even high-temperature superconductivity. Given that the Cu ${d}_{{x}^{2}ensuremath{-}{y}^{2}}$ in cuprate strongly hybridizes with O $2p$, the calculated band structures of nickelate imply some new band characters, which is worthy of more attention." @default.
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- W2976894506 date "2019-11-22" @default.
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- W2976894506 title "Electronic structure of rare-earth infinite-layer <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:mrow><mml:mi>R</mml:mi><mml:mi>Ni</mml:mi><mml:msub><mml:mi mathvariant=normal>O</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:mrow><mml:mrow><mml:mo>(</mml:mo><mml:mi>R</mml:mi><mml:mo>=</mml:mo><mml:mi>La</mml:mi><mml:mo>,</mml:mo><mml:mi>Nd</mml:mi><mml:mo>)</mml:mo></mml:mrow></mml:math>" @default.
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- W2976894506 doi "https://doi.org/10.1103/physrevb.100.201106" @default.
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