Related papers: Spin-density, charge- and bond-disproportionation …
Ground-state properties of layered nickelates are investigated based on the orbital-degenerate Hubbard model coupled with lattice distortions, by using umerical techniques. The N\'eel state composed of spin S=1 ions is confirmed in the…
Motivated by the recent discovery of superconductivity in La$_3$Ni$_2$O$_7$ under high pressure, we explore its potential charge and spin instabilities through combined model analysis and first-principles calculations. Taking into account…
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…
Recent neutron scattering measurements reveal spin and charge ordering in the half-doped nickelate, La$_{3/2}$ Sr$_{1/2}$ NiO$_4$. Many of the features of the magnetic excitations have been explained in terms of the spin waves of diagonal…
We employ correlated density-functional theory methods (DFT + Hubbard $U$) to investigate the spin-density wave state of the bilayer Ruddlesden-Popper (RP) nickelate La$_{3}$Ni$_{2}$O$_{7}$ which becomes superconducting under pressure. We…
For La_(1 2/3)Sr_(1/3)NiO_4 -- a commensurately doped Mott-Hubbard system -- charge- and spin-ordering in a stripe phase has been investigated by phononic and magnetic Raman scattering. Formation of a superlattice and an opening of a…
Using \emph{ab initio} band structure and DFT+dynamical mean-field theory methods we examine the effects of electron-electron interactions on the electronic structure, magnetic state, and structural phase stability of the recently…
In rare earth nickelates (RENiO$_3$), electron-lattice coupling drives a concurrent metal-to-insulator and bond disproportionation phase transition whose microscopic origin has long been the subject of active debate. Of several proposed…
The two-orbital Hubbard model for the pnictides is studied numerically using the real-space Hartree-Fock approximation on finite clusters. Upon electron doping, states with a nonuniform distribution of charge are stabilized. The observed…
Neutron and X-ray scattering studies have provided strong evidence for coupled spatial modulations of charge and spin densities in layered nickelates and cuprates. The accumulated results for La(2-x)Sr(x)NiO(4+d) are consistent with the…
Recent x-ray spectroscopic studies have revealed spin excitations and charge density waves in thin films of infinite-layer (IL) nickelates. However, clarifying whether the origin of these phenomena is intrinsic to the material class or…
We study nickelate-centered and oxygen-centered stripe phases in doped La$_{2}$NiO$_{4}$ materials. We use an inhomogeneous Hartree-Fock and random-phase approximation approach including both electron-electron and electron-lattice(e-l)…
Superconductivity in infinite-layer nickelates holds exciting analogies with that of cuprates, with similar structures and $3d$-electron count. Using resonant inelastic x-ray scattering (RIXS) we studied electronic and magnetic excitations…
Building upon the recent progress on the intriguing underlying physics for the newly discovered infinite-layer nickelates, in this article we review an examination of valence charge and spin excitations via multi-orbital Hubbard models as…
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…
We study spin and charge dynamics of stripes in doped Mott insulators by considering a two-dimensional Hubbard model with N fermion flavors. For N =2 we recover the normal one-band model while for N -> infty a spin density wave mean-field…
Ab initio band theory including correlations due to intra-atomic repulsion is applied to study charge disproportionation and charge- and spin-ordering in insulating Na$_{0.5}$CoO$_2$. Various ordering patterns (zigzag and two striped) for…
In many antiferromagnetic, quasi-two-dimensional materials, doping with holes leads to "stripe" phases, in which the holes congregate along antiphase domain walls in the otherwise antiferromagnetic texture. Using a suitably parametrized…
The existence of a stripe-liquid phase in a layered nickelate, La(1.725)Sr(0.275)NiO(4), is demonstrated through neutron scattering measurements. We show that incommensurate magnetic fluctuations evolve continuously through the…
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…