相关论文: Emergent electronic landscapes in a novel valence-…

The strong structure-property coupling in rare-earth nickelates has spurred the realization of new quantum phases in rapid succession. Recently, topotactic transformations have provided a new platform for the controlled creation of oxygen…

We demonstrate in this paper that the recently discovered infinite-layer (IL) nickelates have much in common with a class of materials known as electrides. Oxide based electrides are compounds in which topotactic removal of loosely bound…

Topotactic reduction utilizing metal hydrides as reagents emerges as an effective approach to achieve exceptionally low oxidization states of metal ions and unconventional coordination networks. This method opens avenues to the development…

The properties of AMO3 perovskite oxides, where M is a 3d transition metal, depend strongly on the level of covalency between the metal d and oxygen p orbitals. With their complex spin orders and metal-insulator transition, rare-earth…

Topotactic transition is a structural phase change in a matrix crystal lattice mediated by the ordered loss/gain and rearrangement of atoms, leading to unusual coordination environments and metal atoms with rare valent states. As early as…

Rare-earth infinite-layer nickelates represent an emerging class of unconventional superconductors, with materials synthesis largely limited to early lanthanide compounds. Here, we report the synthesis and characterization of phase-pure…

Controlled introduction of oxygen vacancies offers an effective route to induce metal-to-insulator transition in strongly correlated rare-earth nickelates ($R$NiO$_3$) at room temperature. However, the role played by the rare-earth cations…

Motivated by the recent observation of superconductivity in the pressurized trilayer La$_4$Ni$_3$O$_{10}$ Ruddlesden-Popper (RP) nickelate, we explore its structural, electronic, and magnetic properties as a function of hydrostatic pressure…

We investigate the electronic physics of layered Ni-based trichalcogenide NiPX$_3$ (X=S, Se), a member of transition-metal trichalcogenides (TMTs) with the chemical formula, ABX$_3$. These Ni-based TMTs distinguish themselves from other…

Interaction between the lattice and the orbital degrees of freedom not only makes rare-earth nickelates unusually "bad metal", but also introduces a temperature driven insulator-metal phase transition. Here we investigate this…

Charge order is a central feature of the physics of cuprate superconductors and is known to arise from a modulation of holes with primarily oxygen character. Low-valence nickelate superconductors also host charge order, but the electronic…

Deterministic control over the periodic geometrical arrangement of the constituent atoms is the backbone of the material properties, that along with the interactions define the electronic and magnetic ground state. Following this notion, a…

We describe a general materials design approach that produces large orbital energy splittings (orbital polarization) in nickelate heterostructures, creating a two-dimensional single-band electronic surface at the Fermi energy. The resulting…

Rare-earth nickelates exhibit a metal-insulator transition accompanied by a structural distortion that breaks the symmetry between formerly equivalent Ni sites. The quantitative theoretical description of this coupled electronic-structural…

We present electronic structure calculations on layered nickelate oxyfluorides derived from the Ruddlesden-Popper arisotype structure in search of unidentified materials that may host nickelate superconductivity. By performing anion…

Infinite-layer nickelate superconductors have recently been discovered to share both similarities and differences with cuprate superconductors. Notably, the incorporation of hydrogen (H) through topotactic reduction has been found to play a…

The perovksite rare-earth nickelates, RNiO$_3$ (R=La ... Lu), are a class of materials displaying a rich phase-diagram of metallic and insulating phases associated with charge and magnetic order. Being in the charge transfer regime,…

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…

High-pressure superconductivity in the bilayer nickelate La$_3$Ni$_2$O$_7$, with a transition temperature approaching 80 K, has stimulated intense debate regarding its microscopic origin. Although an $s_{\pm}$ gap symmetry has been widely…

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…