相关论文: Calculated Exchange Interactions and Sensitivity o…

We investigate the electronic structure of nickelate superconductor NdNiO2 upon hole doping, by means of density-functional theory and dynamical mean-field theory. We demonstrate the strong intrinsic hybridization between strongly…

To understand the superconductivity recently discovered in Nd$_{0.8}$Sr$_{0.2}$NiO$_2$, we carried out LDA+DMFT (local density approximation plus dynamical mean-field theory) and magnetic force response calculations. The on-site correlation…

Motivated by the recent experimental discovery of superconductivity in the infinite-layer nickelate Nd0.8Sr0.2NiO2 [Li et al., Nature 572, 624 (2019)], we study how the correlated Ni 3dx2-y2 electrons in the NiO2 layer interact with the…

The recently discovered superconductivity in Nd$_{1-x}$Sr$_x$NiO$_2$ provides a new opportunity for studying strongly correlated unconventional superconductivity. The single-hole Ni$^+$ ($3d^9$) configuration in the parent compound…

Recently, a 80 K superconductor was discovered in La$_3$Ni$_2$O$_7$ under high pressure. Density function theory (DFT) calculations identify $d_{x^2-y^2}$, $d_{z^2}$ as the active orbitals on the bilayer square lattice with a $d^{8-x}$…

Superconductivity with $T_c \approx 15K$ was recently found in doped NdNiO$_2$. The Ni$^{1+}$O$_2$ layers are expected to be Mott insulators so hole doping should produce Ni$^{2+}$ with $S=1$, incompatible with robust superconductivity. We…

Significant magnetic exchange interactions have been observed in infinite-layer nickelates RNiO2 (R = La, Pr, Nd), which exhibit unconventional superconductivity upon hole doping. Despite their structural and Fermi surface similarities to…

The novel nickelate superconductors of infinite-layer type feature challenging electronic pecularities in the normal-state phase diagram with doping. Distinct many-body behavior and different dispersion regimes of the entangled…

Motivated by the recent discovery of superconductivity in the infinite-layer (Sr,Nd)NiO$_2$ films with Sr content $x \simeq0.2$ [Li et al., Nature (London) \textbf{572}, 624 (2019)], we examine the effects of electron correlations and…

We theoretically study quasi-two-dimensional nickel compounds, where the nickel ions assume Ni$^{2+}$ $d^8$ valence state and feature a low-spin $S=0$ ground state quasidegenerate with $S=1$ ionic excitations. Such a level structure is…

Hole doping in Nd${}_{2}$NiO${}_{4.00}$ can be either achieved by substituting the trivalent Nd atoms by bivalent alkaline earth metals or by oxygen doping, yielding Nd${}_{2}$NiO${}_{4+\delta}$. In this study, we investigated the interplay…

We have investigated the quasi-one dimensional Ni-chain compound PbMn$_2$Ni$_6$Te$_2$O$_{18}$ using theoretical DFT calculations, inelastic neutron scattering and optical spectroscopy in order to understand the nature of magnetic exchange…

A recently discovered magnetic semiconductor Ba$_{1-x}$K$_{x}$(Zn$_{1-y}$Mn$_{y}$)$_2$As$_{2}$, with its decoupled spin and charge doping, provides a unique opportunity to elucidate the microscopic origin of the magnetic interaction and…

The recent discovery of high-$T_c$ superconductivity in Ruddlesden-Popper (RP) nickelates has motivated extensive efforts to explore higher $T_c$ superconductors. Here, we systematically investigate Nd-doped La$_3$Ni$_2$O$_7$ using density…

The evolution of the electronic structures of strongly correlated insulators with doping has long been a central fundamental question in condensed matter physics; it is also of great practical relevance for applications. We have studied the…

The recent discovery of superconductivity in Nd$_{1-x}$Sr$_{x}$NiO$_2$ has drawn significant attention in the field. A key open question regards the evolution of the electronic structure with respect to hole doping. Here, we exploit x-ray…

We investigate charge distribution in the recently discovered high-$T_c$ superconductors, layered nickelates. With increasing value of charge-transfer energy we observe the expected crossover from the cuprate to the local triplet regime…

Dilute magnetic semiconductors (DMS) are nonmagnetic semiconductors doped with magnetic transition metals. The recently discovered DMS material (Ba$_{1-x}$K$_{x}$)(Zn$_{1-y}$Mn$_{y}$)$_{2}$As$_{2}$ offers a unique and versatile control of…

We have calculated the chemical trend of magnetic exchange parameters ($J_{dd}$, $N \alpha$, and $N \beta$) of Zn-based II-VI semiconductors ZnA (A=O, S, Se, and Te) doped with Co or Mn. We show that a proper treatment of electron…

The discovery of high-$T_c$ superconductivity (SC) in La$_3$Ni$_2$O$_7$ (LNO) has aroused a great deal of interests. Previously, it was proposed that the Ni-$3d_{z^2}$ orbital is crucial to realize the high-$T_c$ SC in LNO: The preformed…