相关论文: Multiorbital processes rule the Nd$_{1-x}$Sr$_x$Ni…
Rare-earth nickelates R$^{3+}$Ni$^{3+}$O$_3$ (R=Lu-Pr, Y) show a striking metal-insulator transition in their bulk phase whose temperature can be tuned by the rare-earth radius. These compounds are also the parent phases of the newly…
Motivated by the recently proposed alternating single-layer trilayer stacking structure for the nickelate La$_3$Ni$_2$O$_7$, we comprehensively study this system using {\it ab initio} and random-phase approximation techniques. Our analysis…
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$_7$,…
We report strongly correlated electronic band structure calculations of the recently discovered double-layer high-temperature superconductor La$_3$Ni$_2$O$_7$ under pressure. Our calculations reveal dual nature of Ni-$d$ electrons with…
Since the discovery of high-temperature superconductivity in the copper oxide materials, there have been sustained efforts to both understand the origins of this phase and discover new cuprate-like superconducting materials. One prime…
Neodymium nickelate, NdNiO3 attracts attraction due to the simultaneous occurrence of several phase transitions around the same temperature. The electronic properties of NdNiO3 are extremely complex as structural distortion, electron…
In contrast to the cuprates, where the proximity of antiferromagnetism (AFM) and superconductivity is well established, first indications for AFM interactions in superconducting infinite-layer nickelates were only recently obtained. Here,…
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,…
Recently discovered superconducting infinite-layer nickelates $R$NiO$_2$ ($R$=Nd, La, Pr) attracts increasing attention as a similar system to cuprates. Both $R$NiO$_2$ and YBCO cuprates display the three-dimensional (3D) CDW with wave…
Superconductivity found in doped NdNiO$_2$ is puzzling as two local symmetries of doped NiO$_2$ layers compete, with presumably far-reaching implications for the involved mechanism: a cuprate-like regime with Zhang-Rice singlets {\cblue is…
In this article, we review some recent theoretical developments on potential high-temperature superconductors and unconventional metallic states that can arise from doping a spin-one Mott insulator in the $d^{8}$ valence. These studies are…
We derive the effective single-band Hamiltonian in the flat NiO$_2$ planes for nickelate compounds Nd$_{1-x}$Sr$_x$NiO$_2$. We first implement the first-principles calculation to study electronic structures of nickelates using the…
Nickel-based superconductors provide a long-awaited experimental platform to explore possible cuprate-like superconductivity. Despite similar crystal structure and $d$ electron filling, these systems exhibit several differences. Nickelates…
The recent discovery of high-T$_{c}$ superconductivity (HTS) in Sr-doped NdNiO$_2$ has sparked a renewed interest in investigating nickelates as cuprate counterparts. Parent cuprates [Cu$^{2+}$: d$^9$] are antiferromagnetic charge-transfer…
Within a Hubbard model, we investigate the superconducting pairing behavior of infinite-layer nickelate $\mathrm{NdNiO_2}$ and cuprate superconductors by using the determinant quantum Monte Carlo method. Our focus is on comparing their…
In spite of extensive studies on NiO and their accomplishments, the rich physics still raises unsolved physical problems. In particular, the nature of the two-peak structure in the valence band photoemission spectra is still controversial.…
We report the phase diagram of Nd$_{1-x}$Sr$_x$NiO$_2$ infinite layer thin films grown on SrTiO$_3$. A superconducting dome spanning $0.125 < x < 0.25$ is found, remarkably similar to cuprates, albeit over a narrower doping window. However,…
We propose the parent compound of the newly discovered superconducting nickelate Nd$_{1-x}$Sr$_{x}$NiO$_{2}$ as a self-doped Mott insulator, in which the low-density Nd-$5d$ conduction electrons couple to localized Ni-3$% d_{x^{2}-y^{2}}$…
A correspondence exists between the multi-orbital Hubbard model and the bilayer Hubbard model, in which superconductivity is optimized in an incipient-band regime in both cases. In the multi-orbital system, the orbital level offset $\Delta…
I describe the issues of the competing orders in normal state of a parent and Ni-doped iron pnictide superconductor, SrF e 2 As 2 , using LMTO band structure calculation plus multi orbital dynamical mean-field theory. Strong, electronic…