Related papers: Valency, charge-transfer, and orbital-dependent co…
We investigate the structural and electronic conditions conducive to superconductivity in layered nickelates using density functional theory with Hubbard corrections (DFT+$U$). For both the bilayer and 1-3 polymorphs of La$_3$Ni$_2$O$_7$,…
Rare earth nickelates RENiO3 which attract interest due to their sharp metal-insulator phase transition, are instable in bulk form due to the necessity of an important oxygen pressure to stabilize Ni in its 3+ state of oxidation. Here, we…
The interplay among orbital-selective Mott physics, Hund's coupling, tunable structural motifs, and Kondo-like scattering establishes a compelling paradigm for understanding and engineering correlated multi-orbital systems, as vividly…
The recent observation of superconductivity in an infinite-layer and quintuple-layer nickelate within the same $R_{n+1}$Ni$_{n}$O$_{2n+2}$ series ($R$ = rare-earth, $n=2-\infty$, with $n$ indicating the number of NiO$_{2}$ layers along the…
The discovery of superconductivity in square-planar low valence nickelates has ignited a vigorous debate regarding their essential electronic properties: Do these materials have appreciable oxygen charge-transfer character akin to the…
We present a theory describing the local electronic properties of the perovskite rare earth nickelates--materials which have negative charge transfer energies, strong O $2p$ -- Ni $3d$ covalence, and breathing mode lattice distortions at…
Neodymium nickelate, NdNiO3 attracts attraction due to the simultaneous occurrence of several phase transitions around the same temperature. The electronic properties of NdNiO3 are extremely complex as structural distortion, electron…
The electronic structure of Me[N(CN)$_2$]$_2$ (Me=Mn, Fe, Co, Ni, Cu) molecular magnets has been investigated using x-ray emission spectroscopy (XES) and x-ray photoelectron spectroscopy (XPS) as well as theoretical density-functional-based…
We investigate the role of \emph{interlayer} interaction terms in the competition between different superconducting gap symmetries in the bilayer nickelate $\text{La}_3\text{Ni}_2\text{O}_7$ under high pressure. We study a two-layer,…
Discovery of high-$T_c$ superconductivity (SC) in the bilayer nickelate series La$_3$Ni$_2$O$_7$ have attracted substantial interest, providing a new platform for exploring unconventional SC. Certain experimental evidence has pointed to a…
We have examined cobalt based valence tautomer molecules such as Co(SQ)$_2$(phen) using density functional theory (DFT) and variational configuration interaction (VCI) approaches based upon a model Hamiltonian. Our DFT results extend…
We present an investigation into the optical properties of Nd$_{4}$Ni$_{3}$O$_{8}$ at different temperatures from 300 down to 5~K over a broad frequency range. The optical conductivity at 5~K is decomposed into IR-active phonons, a…
We report on a comparative study of the valence band electronic structure of NiO as bulk material and of NiO as impurity in MgO. From the impurity we have been able to determine reliably the parameters which describe the local correlations,…
The recent discovery of superconductivity in the bilayer Ruddlesden-Popper nickelate La$_3$Ni$_2$O$_7$ under high pressure has generated much interest in the superconducting pairing mechanism of nickelates. Despite extensive work, the…
Charge ordering in the low-temperature triclinic structure of titanium oxide (Ti4O7) is investigated using the local density approximation (LDA)+U method. Although the total 3d charge separation is rather small, an orbital order parameter…
The discovery of $T_c\sim 80$~K superconductivity in pressurized La$_3$Ni$_2$O$_7$ has launched a new platform to study high-temperature superconductivity. Using non-perturbative dynamic cluster approximation quantum Monte Carlo…
Formation of charge-density-waves in ordered electronic phases (such as charge-order) is an emergent phenomenon in the perovskite class of correlated oxides. This scenario is visualized to prevail in exotic RNiO3 (R=rare-earth) nickelates…
Motivated by recent experimental studies on superconductivity found in nickelate-based materials, we study the temperature dependence of the spin correlation and the superconducting pairing interaction within an effective two-band Hubbard…
The predominant Ni-multiorbital nature of infinite-layer neodynium nickelate at stoichiometry and with doping is revealed. We investigate the correlated electronic structure of NdNiO$_2$ at lower temperatures and show that first-principles…
The pairing symmetry of the recently discovered bilayer nickelate superconductor La$_3$Ni$_2$O$_7$ is a subject of intense debate in condensed matter physics, with the two leading theoretical candidates being a sign-reversing $s_{\pm}$-wave…