Related papers: Stabilization of singlet hole-doped state in infin…
The recent discovery of superconductivity in Nd$_{1-x}$Sr$_{x}$NiO$_2$ has drawn significant attention in the field. A key open question regards the evolution of the electronic structure with respect to hole doping. Here, we exploit x-ray…
High-T$_c$ superconductivity has recently been discovered in Ruddlesden-Popper phase nickelates under pressure, where the low-energy electronic structure is dominated by Ni $d_{x^2 - y^2}$ and $d_{z^2}$ orbitals. However, the respective…
We investigate the electronic structure of nickelate superconductor NdNiO2 upon hole doping, by means of density-functional theory and dynamical mean-field theory. We demonstrate the strong intrinsic hybridization between strongly…
We theoretically study quasi-two-dimensional nickel compounds, where the nickel ions assume Ni$^{2+}$ $d^8$ valence state and feature a low-spin $S=0$ ground state quasidegenerate with $S=1$ ionic excitations. Such a level structure is…
The minimal model for infinite-layer nickelates remains under debate, particularly regarding the hybridization between itinerant interstitial-$s$ and the correlated Ni-3$d_{x^2-y^2}$ orbitals, as well as the interaction between…
Motivated by the recent realization of the infinite-layer nickelate superconductivity (SC), we quantitatively investigate a two-orbital $d$-$s$ model by dynamic cluster quantum Monte Carlo calculations. Focusing on the impact of…
The perovksite rare-earth nickelates, RNiO$_3$ (R=La ... Lu), are a class of materials displaying a rich phase-diagram of metallic and insulating phases associated with charge and magnetic order. Being in the charge transfer regime,…
Understanding the electronic behavior of Ni$^{2+}$ in a square planar environment of oxygen is the key to unravel the origin of the recently discovered superconductivity in the hole doped nickelate Nd$_{0.8}$Sr$_{0.2}$NiO$_2$. To identify…
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…
Superconductivity found in doped NdNiO$_2$ is puzzling as two local symmetries of doped NiO$_2$ layers compete, with presumably far-reaching implications for the involved mechanism: a cuprate-like regime with Zhang-Rice singlets {\cblue is…
The newly synthesized strontium doped RNiO$_2$ (R=Nd, La) superconductors have stimulated extensive interests in understanding their pairing mechanism and pairing nature. Here we study the pairing mechanism in this family from a two-orbital…
We theoretically investigate the unconventional superconductivity in the newly discovered infinite-layer nickelates Nd$_{1-x}$Sr$_{x}$NiO$_{2}$ based on a two-band model. By analyzing the transport experiments, we propose that the doped…
Ruddlesden-Popper nickelates offer a new route to high-temperature superconductivity beyond the cuprates and iron-pnictides. However, the electronic reorganization that enables superconductivity in bilayer nickelates remain unresolved,…
Research on nickel-based superconductors has progressed from infinite-layer LaNiO$_2$ to finite-layer La$_{6}$Ni$_{5}$O$_{12}$, and most recently to the Ruddlesden-Popper phase La$_3$Ni$_2$O$_7$, which was found to exhibits onset of…
The families of high-temperature superconductors recently welcomed a new member: hole doped nickelate Nd$_{0.8}$Sr$_{0.2}$NiO$_2$ with a $\sim$15K transition temperature. To understand its emergent low-energy behaviors and experimental…
The status of nickelate superconductors in relation to cuprate high temperature superconductors is one of the concepts being discussed in high temperature superconductivity in correlated transition metal oxides. New additions to the class…
Nickelates have continued to surprise since their unconventional superconductivity was discovered. Recently, the layered nickelate La$_5$Ni$_3$O$_{11}$ with hybrid single-layer and bilayer stacking showed superconductivity under high…
We present electronic structure calculations on layered nickelate oxyfluorides derived from the Ruddlesden-Popper arisotype structure in search of unidentified materials that may host nickelate superconductivity. By performing anion…
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,…
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…