Related papers: Geometric effects in the infinite-layer nickelates
The correlated electronic structure of the infinite-layer compounds NdNiO$_2$ and SrCuO$_2$ at stoichiometry and with finite hole doping is compared. Key differences are elucidated from an advanced first-principles many-body perspective.…
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…
Dimensionality and electronic correlations are crucial elements of many quantum material properties. An example is the change of the electronic structure accompanied by the loss of quasiparticles when a metal is reduced from three…
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$_7$,…
Recently discovered superconducting infinite-layer nickelates $R$NiO$_2$ ($R$=Nd, La, Pr) attract increasing attention due to their similarities to cuprates. Both $R$NiO$_2$ and YBCO cuprates exhibit the non-Fermi-liquid transport behavior,…
The structural properties under hydrostatic pressure up to 3 GPa of the layered rare earth carbide halide superconductor Y2C2I2 are studied by neutron powder diffraction at room temperature. The compressibilities are anisotropic, such that…
The discovery of superconductivity in multilayer nickelates under pressure has intensified interest in understanding the magnetic and electronic properties of Ruddlesden-Popper nickelates. Using density functional theory with Hubbard…
The observation of high-$T_c$ superconductivity (HTSC) in concomitant with pressure-induced orthorhombic-tetragonal structural transition in the bilayer La$_{3}$Ni$_2$O$_7$ has sparked hopes of achieving HTSC by stabilizing the tetragonal…
We have revisited the electronic structure of infinite-layer RNiO$_2$ (R= La, Nd) in light of the recent discovery of superconductivity in Sr-doped NdNiO$_2$. From a comparison to their cuprate counterpart CaCuO$_2$, we derive essential…
The local environment of nickel atoms in Y NiO3 across the pressure- induced insulator to metal (IM) transition was studied using X-ray absorption spectroscopy (XAS) supported by ab initio calculations. The monotonic contraction of the NiO6…
Motivated by the recent observation of superconductivity with $T_c \sim 80$ K in pressurized La3Ni2O7 [Nature 621, 493 (2023)], we explore the structural and electronic properties in A3Ni2O7 bilayer nickelates (A=La-Lu, Y, Sc) as a function…
La$_3$Ni$_2$O$_7$ exists in two polymorphs: an unconventional structure with alternating layers of single- and triple-layered nickel-oxygen octahedra, and a classical double-layered Ruddlesden-Popper phase. In this study, we report the…
Using first-principles density functional theory calculations, we investigated the effect of charge doping in a LaNiO$_3$/SrTiO$_3$ superlattice. The detailed analysis based on two different simulation methods for doping clearly shows that…
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…
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…
We investigate the effect of nuclear quantum effects (NQEs) of hydrogen atoms on the elasticity of ice VII at high pressure and ambient temperature conditions using ab initio path-integral molecular dynamics (PIMD) calculations. We find…
We study the magnetic and spectral properties of a single-band Hubbard model for the infinite-layer nickelate compound LaNiO$_2$. As spatial correlations turn out to be the key ingredient for understanding its physics, we use two…
Infinite layer nickelates have garnered significant attention due to their potential for high-temperature superconductivity. Despite extensive research, the interplay between oxygen stoichiometry and electronic properties in infinite layer…
Within the framework of an extended quantum molecular dynamics model, we simulated $^{40}$Ca + $^{16}$O collisions at beam energies ranging from 60 to 150 MeV/nucleon for $^{16}$O with different $\alpha$-cluster configurations. Results…
We study geometrical confinement effects in Bi$_{2}$Sr$_{2}$CaCu$_{2}$O$_{8 +\delta}$ mesoscopic vortex-matter with edge-to-surface ratio of $7-12$%. Samples have in-plane square and circular edges, 30\,$\mu$m widths, and $\sim 2\,\mu$m…