Related papers: Layer controlled orbital selective Mott transition…

Using the DFT+dynamical mean-field theory approach we study the effects of electronic correlations and doping on the normal state electronic structure of the double-layer nickelate superconductor La$_3$Ni$_2$O$_7$ under pressure. In…

We studied Sr2IrO4 and Sr3Ir2O7 using angle-resolved photoemission spectroscopy (ARPES), making direct experimental determinations of intra- and inter-cell coupling parameters as well as Mott correlations and gap sizes. The results are…

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…

Manipulating the orbital state in a strongly correlated electron system is of fundamental and technological importance for exploring and developing novel electronic phases. Here, we report an unambiguous demonstration of orbital occupancy…

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…

Coupled transitions between distinct ordered phases are important aspects behind the rich phase complexity of correlated oxides that hinders our understanding of the underlying phenomena. For this reason, fundamental control over complex…

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…

Oxygen vacancies play a crucial role in the control of the electronic, magnetic, ionic, and transport properties of functional oxide perovskites. Rare earth nickelates (RENiO$_{3-x}$) have emerged over the years as a rich platform to study…

The metal-insulator transition (MIT) remains among the most thoroughly studied phenomena in solid state physics, but the complexity of the phenomena, which usually involves cooperation of many degrees of freedom including orbitals,…

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…

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…

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…

Dynamical mean field theory calculations are used to show that for late transition-metal-oxides a critical variable for the Mott/charge-transfer transition is the number of d-electrons, which is determined by charge transfer from oxygen…

By preforming DFT+DMFT calculations, we systematically investigate the correlated electronic structure in the newly discovered monolayer-trilayer (ML-TL) phase of La$_3$Ni$_2$O$_7$ (1313-La327). Our calculated Fermi surfaces are in good…

To investigate the detailed magnetic properties of a recently discovered superconducting nickelate Nd6Ni5O12, we performed the first-principles electronic structure calculation based on density functional theory. The band dispersion,…

Electrons in a simple correlated system behave either as itinerant charge carriers or as localized moments. However, there is growing evidence for the coexistence of itinerant electrons and local moments in transition metals with nearly…

We report on tunneling measurements that reveal for the first time the evolution of the quasi-particle state density across the bandwidth controlled Mott metal to insulator transition in the rare earth perovskite nickelates. In this, a…

Quasi-particle spectra of the layer perovskite Sr$_2$RuO$_4$ are calculated within Dynamical Mean Field Theory for increasing values of the on-site Coulomb energy $U$. At small $U$ the planar geometry splits the $t_{2g}$ bands near $E_F$…

Infinite-layer nickelate superconductors are typically synthesized as thin films and thus include, besides the more bulk-like inner layers, distinct surface and interface layers in contact with the vacuum and substrate, respectively. Here,…

Manipulating oxygen vacancies in strongly correlated rare-earth nickelate perovskites (RNiO$_3$) enables the tuning of their elusive metal-insulator transition (MIT), providing a better handle for control over their electronic properties.…