相关论文: Infinite Layer LaNiO(2): Ni(1+)is not Cu(2+)

In LiNiO$_2$ Ni$^{3+}$ ion has $d^7$ configuration in cubic crystal field with one electron on double degenerate $e_g$ orbitals, and such ion is considered to be Jahn-Teller (JT) active. However despite the fact, that this compound is an…

Recent discovery of superconductivity in the doped infinite-layer nickelates has renewed interest in understanding the nature of high-temperature superconductivity more generally. The low-energy electronic structure of the parent compound…

The recent discovery of Sr-doped infinite-layer nickelate $\textrm{NdNiO}_2$ [D. Li et al. Nature 572, 624 (2019)] offers an exciting platform for investigating unconventional superconductivity in nickelatebased compounds. In this work, we…

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,…

Using first-principles calculations, we analyze the evolution of the electronic structure and magnetic properties of infinite-layer nickelates RNiO$_2$ (R= rare-earth) as R changes across the lanthanide series from La to Lu. By correlating…

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…

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…

The electronic structure of the new superconducting material LaNiPO experimentally probed by soft X-ray spectroscopy and theoretically calculated by the combination of local density approximation with Dynamical Mean-Field Theory (LDA+DMFT)…

The recently-discovered ``ladder'' compound LaCuO$_{2.5}$ has been found to admit hole doping without altering its structure of coupled copper oxide ladders. While susceptibility measurements on the parent compound suggest a spin gap and a…

Research on nickel-based superconductors has progressed from infinite-layer LaNiO$_2$ to finite-layer La$_{6}$Ni$_{5}$O$_{12}$, and most recently to the Ruddlesden-Popper phase La$_3$Ni$_2$O$_7$, which was found to exhibits onset of…

While defects such as oxygen vacancies in correlated materials can modify their electronic properties dramatically, understanding the microscopic origin of electronic correlations in materials with defects has been elusive. Lanthanum…

We have calculated magnetic properties and the electronic structure of NiO both in the paramagnetic and in magnetically-ordered state as well as zero-temperature properties and thermodynamics within the strongly-correlated crystal-field…

While ultra-thin layers of the LaNiO$_3$ film exhibit a remarkable metal-insulator transition as the film thickness becomes smaller than a few unit cell (u.c.), the formation of oxygen vacancies and their effects on the correlated…

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…

Employing first-principles density functional theory calculations and Wannierization of the low energy band structure, we analyze the electronic structure of undoped, infinite-layer nickelate compounds, NdNiO$_2$, PrNiO$_2$ and LaNiO$_2$.…

The discovery of unconventional superconductivity in hole doped NdNiO2, similar to CaCuO2, has received enormous attention. However, different from CaCuO2, RNiO2 (R = Nd, La) has itinerant electrons in the rare-earth spacer layer. Previous…

We report magnetic properties of a 3d$^9$ (Cu$^{2+}$) magnetic insulator Cu2OSO4 measured on both powder and single crystal. The magnetic atoms of this compound form layers, whose geometry can be described either as a system of chains…

Using \emph{ab initio} band structure and DFT+dynamical mean-field theory methods we examine the effects of electron-electron interactions on the normal state electronic structure, Fermi surface, and magnetic correlations of the recently…

Using density functional based LDA+U method and linear-response theory, we study the magnetic exchange interactions of the superconductor Nd{1-x}Sr{x}NiO2. Our calculated nearest-neighbor exchange constant J1=82 meV is large, weakly…

The electronic structure of the perovskite LaCoO$_3$ for different spin states of Co ions was calculated in the LDA+U approach. The ground state was found to be a nonmagnetic insulator with Co ions in a low-spin state. Somewhat higher in…