Related papers: Dynamical structural instability and its implicati…
Rare-earth nickelates RNiO$_2$ adopting an infinite-layer phase show superconductivity once La, Pr or Nd are substituted by a divalent cation. Either in the pristine or doped form, these materials are reported to adopt a high symmetry,…
I show the infinite-layer rare-earth nickelates are near a structural quantum critical point by mapping the energetics of their structural instabilities using first priniciples calculations. I first confirm previous results that show a…
Using first-principles calculations, we analyze the evolution of the electronic structure and magnetic properties of infinite-layer nickelates RNiO$_2$ (R= rare-earth) as R changes across the lanthanide series from La to Lu. By correlating…
Infinite-layer (IL) nickelates have rapidly emerged as a new class of superconductors. However, due to the technical challenges of their topotactic synthesis, they have so far been realized primarily as thin films or polycrystalline powder…
Layered nickelates are believed to exhibit superconductivity similar to that found in the cuprates. However, the precise crystal structure of the superconducting phase of the layered nickelates has not been fully clarified. Here, I use…
Geometric effects in the infinite-layer nickelates $R$NiO$_2$ associated with the relative size of the $R$-site atom are investigated via first-principles calculations. We consider, in particular, the prospective YNiO$_2$ material to…
The series of nickel-oxide compounds LaNiO$_3$ (formal Ni$(d^7)$), La$_2$NiO$_4$ (formal Ni$(d^8)$) and LaNiO$_2$ (formal Ni$(d^9)$) is investigated by first-principles many-body, using a combination of density functional theory,…
We study theoretically the fluoro-nickelate series $A$NiF$_2$ ($A=$ Li, Na, K, Rb, Cs) in the tetragonal $P4/mmm$ infinite-layer structure. We use density functional theory to determine the structural parameters and the electronic band…
The fundamental properties of infinite-layer rare-earth nickelates (RNiO2) are carefully revisited and compared with those of CaCuO2 and RNiO3 perovskites. Combining first-principles and finite-temperature second-principles calculations, we…
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…
A polymorph of the bilayer nickelate La3Ni2O7 that displays an alternating single-layer (SL) and trilayer (TL; 1313) stacking pattern has recently been discovered. Signatures of superconductivity under pressure have been found in this…
Motivated by recent photoemission measurements on the La$_{0.8}$Sr$_{0.2}$NiO$_2$, we carry out a systematic study of the infinite-layer nickelate using both dynamical mean-field theory and density matrix embedding theory. The renormalized…
La$_2$NiO$_4$ is a prototypical member of the Ruddlesden-Popper nickelate series that offers a valuable reference point for elucidating the key ingredients behind the intriguing properties of these systems. However, the structural and…
Revealing the momentum-resolved electronic structure of infinite-layer nickelates is essential for understanding this new class of unconventional superconductors, but has been hindered by the formidable challenges in improving the sample…
Recently discovered superconducting infinite-layer nickelates $R$NiO$_2$ ($R$=Nd, La, Pr) attract increasing attention due to their similarities to cuprates. Both $R$NiO$_2$ and YBCO cuprates exhibit the non-Fermi-liquid transport behavior,…
We elucidate the electronic structure and quantum many-body instabilities of the monolayer nickelate La2NiO4 under hydrostatic pressure using a combination of density functional theory, dynamical mean-field theory (DFT+DMFT), and random…
The recent discovery of superconductivity in La$_3$Ni$_2$O$_7$ and La$_4$Ni$_3$O$_{10}$ under high pressure stimulates intensive research interests. These nickelates crystallize in an orthogonal/monoclinic structure with tilted NiO$_6$…
We demonstrate that dynamical electron correlation and fluctuating local magnetic moments are crucial for the phonon spectra of the infinite-layer nickelate superconductor, LaNiO$_2$, using DFT plus dynamical mean-field theory (DFT+DMFT)…
We present a diffuse neutron and x-ray scattering study of structural, spin- and charge-density-wave fluctuations in the electrical insulator La$_{2-x}$Sr$_x$NiO$_4$. This lamellar nickelate is an isostructural analogue of the…
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…