Related papers: Electronic structure and superconducting propertie…
We report theoretical predictions on the pairing symmetry of the newly discovered superconducting nickelate Nd$_{1-x}$Sr$_{x}$NiO$_{2}$ based on the renormalized mean-field theory for a generalized model Hamiltonian proposed in [Phys. Rev.…
Recent experiments have shown that the reduced multilayer rare-earth (RE) nickel oxides of form RE$_{p+1}$Ni$_p$O$_{2p+2}$ may belong to the novel family of superconducting lanthanide nickelates. Here, the correlated electronic structure of…
Electronic structure of one of the nickelates (LaNiO$_{2}$) and one of the cuprates (CaCuO$_{2}$) is studied with three self consistent GW-based methods: scGW, sc(GW+Vertex), and quasiparticle self-consistent GW. Low energy features…
The discovery of superconductivity in hole-doped infinite layer nickelates, RNiO2 (R = Nd, Pr, La) has garnered sustained interest in the field. A definitive picture of low-energy many-body states has not yet emerged. We provide new…
The LDA plus Gutzwiller variational method is used to investigate the groundstate physical properties of the newly discovered superconducting KNi2S2. Five Ni-3d Wannier-orbital basis are constructed by the density-functional theory, to…
We report a theoretical study of the effects of electron correlations and structural confinement on the electronic properties and magnetic state of LaNiO3 (LNO) thin films epitaxially deposited on the (001) LaAlO3 (LAO) substrate. Using the…
Atomic structure and electronic band structure are fundamental properties for understanding the mechanism of superconductivity. Motivated by the discovery of pressure-induced high-temperature superconductivity at 80 K in the bilayer…
A variety of nickel oxide compounds have long been studied for their manifestation of various correlated electron phenomena. Recently, superconductivity was observed in nanoscale infinite layer nickelate thin films of…
Recently, superconductivity with a $T_c$ up to 78 K has been reported in bulk samples of the bilayer nickelate La$_3$Ni$_2$O$_7$ at pressures above 14 GPa. Important theoretical tasks are the formulation of relevant low-energy models and…
The predominant Ni-multiorbital nature of infinite-layer neodynium nickelate at stoichiometry and with doping is revealed. We investigate the correlated electronic structure of NdNiO$_2$ at lower temperatures and show that first-principles…
We study theoretically the fluoro-nickelate series $A$NiF$_2$ ($A=$ Li, Na, K, Rb, Cs) in the tetragonal $P4/mmm$ infinite-layer structure. We use density functional theory to determine the structural parameters and the electronic band…
We carry out a systematic study of the electronic and magnetic structure of the ambient-pressure bilayer La$_3$Ni$_2$O$_7$. Employing the hybrid exchange-correlation functional, we show that the exchange-correlation pushes the bonding…
The recent discovery of superconductivity in oxygen-reduced monovalent nickelates has raised a new platform for the study of unconventional superconductivity, with similarities and differences with the cuprate high temperature…
The hole-doped NdNiO$_2$ layer deposited on the SrTiO$_{3}$ surface exhibits unconventional superconductivity. Here, we present a systematic study of the electronic and magnetic properties of the NdNiO$_2$ superconductor using the density…
The series of nickel-oxide compounds LaNiO$_3$ (formal Ni$(d^7)$), La$_2$NiO$_4$ (formal Ni$(d^8)$) and LaNiO$_2$ (formal Ni$(d^9)$) is investigated by first-principles many-body, using a combination of density functional theory,…
The discovery of superconducting nickelates reignited hope for elucidating the high-$T_{\textrm{c}}$ superconductivity mechanism in the isostructural cuprates. While in the cuprates, the superconducting gap opens up on a single-band of the…
Motivated by the recent discovery of superconductivity in the Sr-doped layered nickelate NdNiO$_2$, we perform a systematic computational materials design of layered nickelates that are dynamically stable and whose electronic structure…
The discovery of superconductivity with a critical temperature of about 80~K in La$_{3}$Ni$_{2}$O$_{7}$ single crystals under pressure has received enormous attention. La$_{3}$Ni$_{2}$O$_{7}$ is not superconducting under ambient pressure…
The recently discovered superconducting infinite-layer nickelates offer a novel platform to explore an exotic pairing mechanism in multi-band systems towards high-temperature superconductivity and associated rich quantum phases, contrasting…
Density functional calculations are used to investigate the doping dependence of the electronic structure and magnetic properties in hexagonal Na$_x$CoO$_2$. The electronic structure is found to be highly two dimensional, even without…