DOI: 10.17035/d.2022.0219374624
title: Emergent normal-state Mottness in the infinite-layer NdNiO2 superconductor - data

description: Computational study based on density functional plus dynamical mean-field theory (DFT+DMFT) calculations for the normal state electronic reconstruction of pure and hole-doped NdNiO2 superconductor. Our results capture the T-dependence of the electrical resistivity, providing a many particle interpretation of the emergence of pseudogap-like features at low energies as well as the weakly insulating regime seen in experiment. Figure 1: source data filename: fig1.grf data type and format: ascii, readable by grace/xmgrace software (unix). 20 raw datasets, strating after @type xy. z2 3d Orbitals of Ni @type xy x: Energy/Frequency (omega) [eV] y: Densiity of State rho(omega) (no units) - Hubbard U = 3.0 @type xy x: Energy/Frequency (omega) [eV] y: Densiity of State rho(omega) (no units) - Hubbard U = 6.0 @type xy x: Energy/Frequency (omega) [eV] y: Densiity of State rho(omega) (no units) - Hubbard U = 9.0 @type xy x: Energy/Frequency (omega) [eV] y: Densiity of State rho(omega) (no units) - Hubbard U = DFT x2-y2 3d Orbitals of Ni @type xy x: Energy/Frequency (omega) [eV] y: Densiity of State rho(omega) (no units) - Hubbard U = 3.0 @type xy x: Energy/Frequency (omega) [eV] y: Densiity of State rho(omega) (no units) - Hubbard U = 6.0 @type xy x: Energy/Frequency (omega) [eV] y: Densiity of State rho(omega) (no units) - Hubbard U = 9.0 @type xy x: Energy/Frequency (omega) [eV] y: Densiity of State rho(omega) (no units) - Hubbard U = DFT z2 3d Orbitals of Ni @type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Real part (no units) - Hubbard U = 3.0 @type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Real part (no units) - Hubbard U = 6.0 @type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Real part (no units) - Hubbard U = 9.0 x2-y2 3d Orbitals of Ni @type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Real part (no units) - Hubbard U = 3.0 @type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Real part (no units) - Hubbard U = 6.0 @type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Real part (no units) - Hubbard U = 9.0 z2 3d Orbitals of Ni @type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Imaginary part (no units) - Hubbard U = 3.0 @type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Imaginary part (no units) - Hubbard U = 6.0 @type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Imaginary part (no units) - Hubbard U = 9.0 x2-y2 3d Orbitals of Ni @type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Imaginary part (no units) - Hubbard U = 3.0 @type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Imaginary part (no units) - Hubbard U = 6.0 @type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Imaginary part (no units) - Hubbard U = 9.0 Figure 2: source data filename: fig2.grf data type and format: ascii, readable by grace/xmgrace software (unix). 24 raw datasets, strating after @type xy. Hubbard U in [eV] z2​​​​​​​ 3d Orbitals of Ni @type xy x: Energy/Frequency (omega) [eV] y: Densiity of State rho(omega) (no units) - Hubbard U = 9.0 @type xy x: Energy/Frequency (omega) [eV] y: Densiity of State rho(omega) (no units) - Hubbard U = 8.9 @type xy x: Energy/Frequency (omega) [eV] y: Densiity of State rho(omega) (no units) - Hubbard U = 8.8 @type xy x: Energy/Frequency (omega) [eV] y: Densiity of State rho(omega) (no units) - Hubbard U = 8.0 x2-y2 3d Orbitals of Ni @type xy x: Energy/Frequency (omega) [eV] y: Densiity of State rho(omega) (no units) - Hubbard U = 9.0 @type xy x: Energy/Frequency (omega) [eV] y: Densiity of State rho(omega) (no units) - Hubbard U = 8.9 @type xy x: Energy/Frequency (omega) [eV] y: Densiity of State rho(omega) (no units) - Hubbard U = 8.8 @type xy x: Energy/Frequency (omega) [eV] y: Densiity of State rho(omega) (no units) - Hubbard U = 8.0 z2​​​​​​​ 3d Orbitals of Ni @type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Real part (no units) - Hubbard U = 9.0 @type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Real part (no units) - Hubbard U = 8.9 @type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Real part (no units) - Hubbard U = 8.8 @type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Real part (no units) - Hubbard U = 8.0 x2-y2 3d Orbitals of Ni @type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Real part (no units) - Hubbard U = 9.0 @type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Real part (no units) - Hubbard U = 8.9 @type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Real part (no units) - Hubbard U = 8.8 @type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Real part (no units) - Hubbard U = 8.0 z2​​​​​​​ 3d Orbitals of Ni @type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Imaginary part (no units) - Hubbard U = 9.0 @type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Imaginary part (no units) - Hubbard U = 8.9 @type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Imaginary part (no units) - Hubbard U = 8.8 @type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Imaginary part (no units) - Hubbard U = 8.0 x2-y2 3d Orbitals of Ni @type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Imaginary part (no units) - Hubbard U = 9.0 @type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Imaginary part (no units) - Hubbard U = 8.9 @type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Imaginary part (no units) - Hubbard U = 8.8 @type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Imaginary part (no units) - Hubbard U = 8.0 Figure 3: source data filename: fig3.grf data type and format: ascii, readable by grace/xmgrace software (unix). 24 raw datasets, strating after @type xy. Occupancy is orbital occupancy, no units. z2​​​​​​​ 3d Orbitals of Ni @type xy x: Energy/Frequency (omega) [eV] y: Densiity of State rho(omega) (no units) - occupancy n=3.0 @type xy x: Energy/Frequency (omega) [eV] y: Densiity of State rho(omega) (no units) - occupancy n=2.8 @type xy x: Energy/Frequency (omega) [eV] y: Densiity of State rho(omega) (no units) - occupancy n=2.6 @type xy x: Energy/Frequency (omega) [eV] y: Densiity of State rho(omega) (no units) - occupancy n=2.6 x2-y2 3d Orbitals of Ni @type xy x: Energy/Frequency (omega) [eV] y: Densiity of State rho(omega) (no units) - occupancy n=3.0 @type xy x: Energy/Frequency (omega) [eV] y: Densiity of State rho(omega) (no units) - occupancy n=2.8 @type xy x: Energy/Frequency (omega) [eV] y: Densiity of State rho(omega) (no units) - occupancy n=2.7 @type xy x: Energy/Frequency (omega) [eV] y: Densiity of State rho(omega) (no units) - occupancy n=2.6 z2​​​​​​​ 3d Orbitals of Ni @type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Real part (no units) - occupancy n=3.0 @type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Real part (no units) - occupancy n=2.8 @type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Real part (no units) - occupancy n=2.7 @type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Real part (no units) - occupancy n=2.6 x2-y2 3d Orbitals of Ni @type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Real part (no units) - occupancy n=3.0 @type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Real part (no units) - occupancy n=2.8 @type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Real part (no units) - occupancy n=2.7 @type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Real part (no units) - occupancy n=2.6 z2​​​​​​​ 3d Orbitals of Ni @type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Imaginary part (no units) - occupancy n=3.0 @type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Imaginary part (no units) - occupancy n=2.8 @type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Imaginary part (no units) - occupancy n=2.7 @type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Imaginary part (no units) - occupancy n=2.6 x2-y2 3d Orbitals of Ni @type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Imaginary part (no units) - occupancy n=3.0 @type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Imaginary part (no units) - occupancy n=2.8 @type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Imaginary part (no units) - occupancy n=2.7 @type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Imaginary part (no units) - occupancy n=2.6 Figure 4: source data filename: fig4d.grf data type and format: ascii, readable by grace/xmgrace software (unix). 4 raw datasets, strating after @type xy. @type xy x: Temperature [K] y: resistivity (m Omega cm) - occupancy n=3.0 @type xy x: Temperature [K] y: resistivity (m Omega cm) - occupancy n=2.9 @type xy x: Temperature [K] y: resistivity (m Omega cm) - occupancy n=2.8 @type xy x: Temperature [K] y: resistivity (m Omega cm) - occupancy n=2.7 Figure 5: source data filename: fig3.grf data type and format: ascii, readable by grace/xmgrace software (unix). 4 raw datasets, strating after @type xy. @type xy x: Hubbard U [eV], y: orbital occupancy (no units), x2-y2 3d Orbitals of Ni @type xy x: Hubbard U [eV], y: orbital occupancy (no units), z2 3d Orbitals of Ni @type xy x: Hubbard U [eV], y: on-site orbital energy [eV], x2-y2 3d Orbitals of Ni @type xy Hubbard U [eV], y: on-site orbital energy [eV], z2 3d Orbitals of Ni