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The recent observation of superconductivity in Nd$_{0.8}$Sr$_{0.2}$NiO$_2$ has raised fundamental questions about the hierarchy of the underlying electronic structure. Calculations suggest that this system falls in the Mott-Hubbard regime,…
The recent discovery of Sr-doped infinite-layer nickelate $\textrm{NdNiO}_2$ [D. Li et al. Nature 572, 624 (2019)] offers an exciting platform for investigating unconventional superconductivity in nickelatebased compounds. In this work, we…
The recent discovery of high-T$_{c}$ superconductivity (HTS) in Sr-doped NdNiO$_2$ has sparked a renewed interest in investigating nickelates as cuprate counterparts. Parent cuprates [Cu$^{2+}$: d$^9$] are antiferromagnetic charge-transfer…
In this paper we investigate the electronic and superconducting properties in nickelate compounds of NiO2 through Perturbative Density Functional Theory (P-DFT) and multi-band BCS theory. We consider three different cases of study (i) the…
The discovery of unconventional superconductivity in hole doped NdNiO2, similar to CaCuO2, has received enormous attention. However, different from CaCuO2, RNiO2 (R = Nd, La) has itinerant electrons in the rare-earth spacer layer. Previous…
We study magnetism in the electron-doped infinite-layer nickelate NdNiO$_2$. We perform an unrestricted Hartree-Fock calculation for a tight-binding model which contains both nickel and neodymium orbitals. We reproduce the self-doping…
Despite exhibiting a similar $d_{x^2-y^2}$ band character to cuprates, infinite-layer nickelates host additional electron pockets that distinguish them from single-band cuprates. The elusive orbital origin of these electron pockets has led…
The recent discovery of superconductivity in infinite-layer nickelates has drawn considerable attention; however, a consensus on the fundamental building blocks and common ingredients necessary to understand and describe their ground states…
Since the discovery of high-temperature superconductivity in the copper oxide materials, there have been sustained efforts to both understand the origins of this phase and discover new cuprate-like superconducting materials. One prime…
We propose that the superconductivity recently observed in Nd$_{0.8}$Sr$_{0.2}$NiO$_2$ with critical temperature in the range $9$ K to $15$ K results from the same charge carriers and the same mechanism that we have proposed give rise to…
The demonstration of superconductivity in nickelate analogues of high $T_c$ cuprates provides new perspectives on the physics of correlated electron materials. The degree to which the nickelate electronic structure is similar to that of…
Motivated by the recent discovery of superconductivity in the Sr-doped layered nickelate NdNiO$_2$, we perform a systematic computational materials design of layered nickelates that are dynamically stable and whose electronic structure…
The search for oxide materials with physical properties similar to the cuprate high Tc superconductors, but based on alternative transition metals such as nickel, has grown and evolved over time. The recent discovery of superconductivity in…
Using a density-functional theory plus dynamical mean-field theory methodology, we compute the many-body electronic structure and optical conductivity of NdNiO$_{2}$ under the influence of large scattering rates on the Nd($5d$) bands and…
Motivated by the recent theoretical materials design of superconducting $d^9$ nickelates for which the charge transfer from the NiO$_2$ to the block layer is completely suppressed [M. Hirayama $\textit{et al.}$, Phys. Rev. B $\textbf{101}$,…
In cuprate high-temperature superconductors, an antiferromagnetic Mott insulating state can be destabilized toward unconventional superconductivity by either hole- or electron-doping. In addition to these two electronic phases there is now…
Superconductivity with $T_c \approx 15K$ was recently found in doped NdNiO$_2$. The Ni$^{1+}$O$_2$ layers are expected to be Mott insulators so hole doping should produce Ni$^{2+}$ with $S=1$, incompatible with robust superconductivity. We…
The discovery that Nd$_{1-x}$Sr$_x$NiO$_2$, with the CaCuO$_2$ infinite-layer structure, superconducts up to 15 K around the hole-doping level $x$=0.2 raises the crucial question of its fundamental electronic and magnetic processes. The…
The hole-doped NdNiO$_2$ layer deposited on the SrTiO$_{3}$ surface exhibits unconventional superconductivity. Here, we present a systematic study of the electronic and magnetic properties of the NdNiO$_2$ superconductor using the density…
Superconductivity with a remarkably high $T_c$ has recently been found in Sr-doped NdNiO$_2$ thin films. While this system bears strong similarities to the cuprates, some differences, such as a weaker antiferromagnetic exchange coupling and…