Doping dependence of electronic structure of infinite-layer <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mrow><mml:mi>NdNiO</mml:mi></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:math>

نویسندگان

چکیده

We investigate the electronic structure of nickelate superconductor NdNiO2 upon hole doping, by means density-functional theory and dynamical mean-field theory. demonstrate strong intrinsic hybridization between strongly correlated states formed Ni-3dx2-y2 orbital itinerant electrons due to Nd-5d Ni-3dz2 orbitals, producing a valence-fluctuating metal as normal state hole-doped NdNiO2. The Hund's rule appears play dominating role on multi-orbital physics in lightly doped compound, while its effect is gradually reduced increasing doping level. Crucially, hole-doping leads intricate effects Ni-3d such non-monotonic change electron occupation level, flipping configuration overdoped regime. Additionaly, we also map out topology Fermi surface at different levels. These findings render preferred window peek into pairing superconductivity.

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ژورنال

عنوان ژورنال: Physical review

سال: 2021

ISSN: ['0556-2813', '1538-4497', '1089-490X']

DOI: https://doi.org/10.1103/physrevb.103.045103