Emergent normal-state Mottness in the infinite-layer NdNiO2 superconductor - data - Leoni Stefano, Craco Luis (2022). Cardiff University. 10.17035/d.2022.0219374624. Correlated Electron Systems - CONVERIS Research Information System by Thomson Reuters:

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

Citation
Leoni Stefano, Craco Luis (2022). Emergent normal-state Mottness in the infinite-layer NdNiO2 superconductor - data. Cardiff University. https://doi.org/10.17035/d.2022.0219374624

Access Rights: Creative Commons Attribution 4.0 International

Access Method: https://doi.org/10.17035/d.2022.0219374624 will take you to the repository page for this dataset, where you will be able to download the data or find further access information, as appropriate.

Cardiff University Dataset Creators

Leoni, Stefano

Dataset Details

Publisher: Cardiff University

Date (year) of data becoming publicly available: 2022

Data format: .grf

Software Required: grace/xmgrace - raw data can easily be pruned from grf files.

Estimated total storage size of dataset: Less than 100 megabytes

DOI : 10.17035/d.2022.0219374624

DOI URL: http://doi.org/10.17035/d.2022.0219374624

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

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

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

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

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

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

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

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

Research results based upon these data are published at http://doi.org/10.1103/PhysRevResearch.4.043036

Research Areas

Correlated Electron Systems

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