Emergent normal-state Mottness in the infinite-layer NdNiO2 superconductor - data

<p>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.<br></p><p>Figure 1:</p><p>source data filename: fig1.grf<br>data type and format: ascii, readable by grace/xmgrace software (unix).<br>20 raw datasets, strating after @type xy.</p><p>z2 3d Orbitals of Ni<br>@type xy    x: Energy/Frequency (omega) [eV] y: Densiity of State rho(omega) (no units) - Hubbard U = 3.0<br>@type xy    x: Energy/Frequency (omega) [eV] y: Densiity of State rho(omega) (no units) - Hubbard U = 6.0<br>@type xy    x: Energy/Frequency (omega) [eV] y: Densiity of State rho(omega) (no units) - Hubbard U = 9.0<br>@type xy    x: Energy/Frequency (omega) [eV] y: Densiity of State rho(omega) (no units) - Hubbard U = DFT</p><p> x2-y2 3d Orbitals of Ni</p><p>@type xy    x: Energy/Frequency (omega) [eV] y: Densiity of State rho(omega) (no units) - Hubbard U = 3.0<br>@type xy    x: Energy/Frequency (omega) [eV] y: Densiity of State rho(omega) (no units) - Hubbard U = 6.0<br>@type xy    x: Energy/Frequency (omega) [eV] y: Densiity of State rho(omega) (no units) - Hubbard U = 9.0<br>@type xy    x: Energy/Frequency (omega) [eV] y: Densiity of State rho(omega) (no units) - Hubbard U = DFT</p><p>z2 3d Orbitals of Ni</p><p>@type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Real part (no units) - Hubbard U = 3.0<br>@type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Real part (no units) - Hubbard U = 6.0<br>@type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Real part (no units) - Hubbard U = 9.0</p><p>x2-y2 3d Orbitals of Ni</p><p>@type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Real part (no units) - Hubbard U = 3.0<br>@type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Real part (no units) - Hubbard U = 6.0<br>@type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Real part (no units) - Hubbard U = 9.0</p><p>z2 3d Orbitals of Ni</p><p>@type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Imaginary part (no units) - Hubbard U = 3.0<br>@type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Imaginary part (no units) - Hubbard U = 6.0<br>@type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Imaginary part (no units) - Hubbard U = 9.0</p><p>x2-y2 3d Orbitals of Ni</p><p>@type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Imaginary part (no units) - Hubbard U = 3.0<br>@type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Imaginary part (no units) - Hubbard U = 6.0<br>@type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Imaginary part (no units) - Hubbard U = 9.0</p><p><br>Figure 2:<br>source data filename: fig2.grf<br>data type and format: ascii, readable by grace/xmgrace software (unix).<br>24 raw datasets, strating after @type xy. Hubbard U in [eV]</p><p>z2​​​​​​​ 3d Orbitals of Ni</p><p>@type xy    x: Energy/Frequency (omega) [eV] y: Densiity of State rho(omega) (no units) - Hubbard U = 9.0<br>@type xy    x: Energy/Frequency (omega) [eV] y: Densiity of State rho(omega) (no units) - Hubbard U = 8.9<br>@type xy    x: Energy/Frequency (omega) [eV] y: Densiity of State rho(omega) (no units) - Hubbard U = 8.8<br>@type xy    x: Energy/Frequency (omega) [eV] y: Densiity of State rho(omega) (no units) - Hubbard U = 8.0</p><p> x2-y2 3d Orbitals of Ni</p><p>@type xy    x: Energy/Frequency (omega) [eV] y: Densiity of State rho(omega) (no units) - Hubbard U = 9.0<br>@type xy    x: Energy/Frequency (omega) [eV] y: Densiity of State rho(omega) (no units) - Hubbard U = 8.9<br>@type xy    x: Energy/Frequency (omega) [eV] y: Densiity of State rho(omega) (no units) - Hubbard U = 8.8<br>@type xy    x: Energy/Frequency (omega) [eV] y: Densiity of State rho(omega) (no units) - Hubbard U = 8.0</p><p>z2​​​​​​​ 3d Orbitals of Ni</p><p>@type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Real part (no units) - Hubbard U = 9.0<br>@type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Real part (no units) - Hubbard U = 8.9<br>@type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Real part (no units) - Hubbard U = 8.8<br>@type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Real part (no units) - Hubbard U = 8.0</p><p>x2-y2 3d Orbitals of Ni</p><p>@type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Real part (no units) - Hubbard U = 9.0<br>@type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Real part (no units) - Hubbard U = 8.9<br>@type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Real part (no units) - Hubbard U = 8.8<br>@type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Real part (no units) - Hubbard U = 8.0</p><p><br>z2​​​​​​​ 3d Orbitals of Ni</p><p>@type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Imaginary part (no units) - Hubbard U = 9.0<br>@type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Imaginary part (no units) - Hubbard U = 8.9<br>@type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Imaginary part (no units) - Hubbard U = 8.8<br>@type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Imaginary part (no units) - Hubbard U = 8.0</p><p><br>x2-y2 3d Orbitals of Ni</p><p>@type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Imaginary part (no units) - Hubbard U = 9.0<br>@type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Imaginary part (no units) - Hubbard U = 8.9<br>@type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Imaginary part (no units) - Hubbard U = 8.8<br>@type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Imaginary part (no units) - Hubbard U = 8.0</p><p><br>Figure 3:<br>source data filename: fig3.grf<br>data type and format: ascii, readable by grace/xmgrace software (unix).<br>24 raw datasets, strating after @type xy. Occupancy is orbital occupancy, no units.</p><p>z2​​​​​​​ 3d Orbitals of Ni</p><p>@type xy    x: Energy/Frequency (omega) [eV] y: Densiity of State rho(omega) (no units) - occupancy n=3.0<br>@type xy    x: Energy/Frequency (omega) [eV] y: Densiity of State rho(omega) (no units) - occupancy n=2.8<br>@type xy    x: Energy/Frequency (omega) [eV] y: Densiity of State rho(omega) (no units) - occupancy n=2.6<br>@type xy    x: Energy/Frequency (omega) [eV] y: Densiity of State rho(omega) (no units) - occupancy n=2.6</p><p> x2-y2 3d Orbitals of Ni</p><p>@type xy    x: Energy/Frequency (omega) [eV] y: Densiity of State rho(omega) (no units) - occupancy n=3.0<br>@type xy    x: Energy/Frequency (omega) [eV] y: Densiity of State rho(omega) (no units) - occupancy n=2.8<br>@type xy    x: Energy/Frequency (omega) [eV] y: Densiity of State rho(omega) (no units) - occupancy n=2.7<br>@type xy    x: Energy/Frequency (omega) [eV] y: Densiity of State rho(omega) (no units) - occupancy n=2.6</p><p>z2​​​​​​​ 3d Orbitals of Ni</p><p>@type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Real part (no units) - occupancy n=3.0<br>@type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Real part (no units) - occupancy n=2.8<br>@type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Real part (no units) - occupancy n=2.7<br>@type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Real part (no units) - occupancy n=2.6</p><p>x2-y2 3d Orbitals of Ni</p><p>@type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Real part (no units) - occupancy n=3.0<br>@type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Real part (no units) - occupancy n=2.8<br>@type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Real part (no units) - occupancy n=2.7<br>@type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Real part (no units) - occupancy n=2.6</p><p>z2​​​​​​​ 3d Orbitals of Ni</p><p>@type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Imaginary part (no units) - occupancy n=3.0<br>@type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Imaginary part (no units) - occupancy n=2.8<br>@type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Imaginary part (no units) - occupancy n=2.7<br>@type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Imaginary part (no units) - occupancy n=2.6</p><p>x2-y2 3d Orbitals of Ni</p><p>@type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Imaginary part (no units) - occupancy n=3.0<br>@type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Imaginary part (no units) - occupancy n=2.8<br>@type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Imaginary part (no units) - occupancy n=2.7<br>@type xy x: Energy/Frequency (omega) [eV] y: Self Energy, Imaginary part (no units) - occupancy n=2.6</p><p><br>Figure 4:<br>source data filename: fig4d.grf<br>data type and format: ascii, readable by grace/xmgrace software (unix).<br>4 raw datasets, strating after @type xy.</p><p>@type xy x: Temperature [K] y: resistivity (m Omega cm) - occupancy n=3.0<br>@type xy x: Temperature [K] y: resistivity (m Omega cm) - occupancy n=2.9<br>@type xy x: Temperature [K] y: resistivity (m Omega cm) - occupancy n=2.8<br>@type xy x: Temperature [K] y: resistivity (m Omega cm) - occupancy n=2.7</p><p><br>Figure 5:<br>source data filename: fig3.grf<br>data type and format: ascii, readable by grace/xmgrace software (unix).<br>4 raw datasets, strating after @type xy.</p><p>@type xy  x: Hubbard U [eV], y: orbital occupancy (no units), x2-y2 3d Orbitals of Ni<br>@type xy x: Hubbard U [eV], y: orbital occupancy (no units), z2 3d Orbitals of Ni<br>@type xy x: Hubbard U [eV], y: on-site orbital energy [eV],  x2-y2 3d Orbitals of Ni<br>@type xy Hubbard U [eV], y: on-site orbital energy [eV],  z2 3d Orbitals of Ni</p><p><br></p><p>Research results based upon these data are published at http://doi.org/10.1103/PhysRevResearch.4.043036<br></p><p><br></p>