Related papers: Valency, charge-transfer, and orbital-dependent co…
We use resonant X-ray scattering at the nickel L$_{2,3}$ edges to investigate the interplay between orbital degrees of freedom and charge density waves (CDW) in the superconductor BaNi$_2$(As$_{1-x}$P$_x$)$_2$. Both the incommensurate and…
We present a combined study of Ni $K$-edge resonant x-ray scattering and density functional calculations to probe and distinguish electronically driven ordering and lattice distortions in nickelate heterostructures. We demonstrate that due…
The recent discovery of high-$T_{c}$ superconductivity in bilayer nickelate La$_{3}$Ni$_{2}$O$_{7}$ under high pressure has stimulated great interest concerning its pairing mechanism. We argue that the weak coupling model from the almost…
Motivated by the discovery of high-temperature superconductivity in bilayer nickelate La$_3$Ni$_2$O$_7$ under pressure, we investigate the ground-state phase diagram and correlation effects using determinant quantum Monte Carlo simulations…
We investigate the evolution of polarized electronic Raman response in trilayer nickelate La$_4$Ni$_3$O$_{10}$, uncovering a systematic reduction of the incoherent electron continuum across the density wave transition in the $A_{1g}$ and…
The ab initio self-interaction-corrected local-spin-density approximation is used to study the electronic structure of both stoichiometric and non-stoichiometric nickelates. From total energy considerations it emerges that, in their…
Motivated by the recent discovery of superconductivity in La$_3$Ni$_2$O$_7$ under pressure, we discuss the basic ingredients of a model that captures its microscopic physics under pressure tuning. We anchor our description in terms of the…
Using DFT+DMFT we study the normal-state electronic structure and magnetic correlations of the recently discovered alternating single-layer bilayer Raddlesden-Popper nickelate La$_5$Ni$_3$O$_{11}$ (1212-LNO). Our results exhibit qualitative…
The discovery of high-temperature superconductivity in La$_3$Ni$_2$O$_7$ under pressure has drawn great attention. However, consensus has not been reached on its pairing symmetry in theory. By combining density-functional-theory (DFT),…
The occupation of d-orbitals controls the magnitude and anisotropy of the inter-atomic electron transfer in transition metal oxides and hence exerts a key influence on their chemical bonding and physical properties. Atomic-scale modulations…
The recent experiment shows the superconducting transition temperature in the Ruddlesden-Popper bilayer La$_3$Ni$_2$O$_{7}$ decreases monotonically with increasing pressure above 14 GPa. In order to unravel the underlying mechanism for this…
While the formal valence and charge state concepts have been tremendously important in materials physics and chemistry, their very loose connection to actual charge leads to uncertainties in modeling behavior and interpreting data. We point…
The report of superconductivity (SC) with Tc~80 K in bilayer Ruddlesden-Popper (RP) nickelate La3Ni2O7-delta have sparked considerable investigations on its normal state properties and SC mechanism under pressure and at low temperature. It…
Epitaxial strain, layer confinement and inversion symmetry breaking have emerged as powerful new approaches to control the electronic and atomic-scale structural properties in complex metal oxides. Nickelate heterostructures, based on…
The recent discovery of superconductivity in La$_3$Ni$_2$O$_7$ raises key questions about its mechanism and the nature of pairing symmetry. This system is believed to be described by a bilayer two-orbital Hubbard model. The considerations…
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…
Recent angle-resolved photoemission measurements on La$_3$Ni$_2$O$_7$ have challenged the density-functional-theory-based picture of three Fermi surfaces by revealing that the $d_{z^2}$-derived $\gamma$ band can reside below the Fermi…
Recently, signatures of superconductivity with critical temperature from 20 to 30 K have been reported in pressured trilayer nickelate La$_4$Ni$_3$O$_{10}$ through a pressure-induced structure transition. Here we explore the evolution of…
Fundamental understanding and control of the electronic structure evolution in rare-earth nickelates is a fascinating and meaningful issue, as well as being helpful to understand the mechanism of recently discovered superconductivity. Here…
The recent discovery of a superconductivity signature in La3Ni2O7-{\delta} under a pressure of 14 GPa, with a superconducting transition temperature of around 80 K, has attracted considerable attention. An important aspect of investigating…