相关论文: Quasiparticle self-consistent GW study of LaNiO$_3…
Electronic structure of one of the nickelates (LaNiO$_{2}$) and one of the cuprates (CaCuO$_{2}$) is studied with three self consistent GW-based methods: scGW, sc(GW+Vertex), and quasiparticle self-consistent GW. Low energy features…
The recent discovery of superconductivity in La$_3$Ni$_2$O$_7$ at a critical temperature above 80~K points to a non-conventional pairing mechanism in nickelates as in cuprates, possibly due to electronic correlations. We have calculated…
Motivated by recent photoemission measurements on the La$_{0.8}$Sr$_{0.2}$NiO$_2$, we carry out a systematic study of the infinite-layer nickelate using both dynamical mean-field theory and density matrix embedding theory. The renormalized…
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)…
We present an ab initio $GW$ self-energy calculation of the electronic structure of LaNiO$_2$. With respect to density-functional theory we find that in $GW$ the La 4$f$ states undergo an important $+$2 eV upward shift from the Fermi level,…
The LDA plus Gutzwiller variational method is used to investigate the groundstate physical properties of the newly discovered superconducting KNi2S2. Five Ni-3d Wannier-orbital basis are constructed by the density-functional theory, to…
We report strongly correlated electronic band structure calculations of the recently discovered double-layer high-temperature superconductor La$_3$Ni$_2$O$_7$ under pressure. Our calculations reveal dual nature of Ni-$d$ electrons with…
Recently, signatures of superconductivity with critical temperature from 20 to 30 K have been reported in pressured trilayer nickelate La$_4$Ni$_3$O$_{10}$ through a pressure-induced structure transition. Here we explore the evolution of…
Recent angular-resolved photoemission experiments on LaNiO$_3$ reported a renormalization of the Fermi velocity of $e_g$ quasiparticles, a kink in their dispersion at $ -0.2$ eV and a large broadening and weakened dispersion of the occupied…
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 electronic and magnetic properties of epitaxial LaNiO3/LaAlO3 superlattices can be tuned by layer thickness and substrate-induced strain. Here, we report on direct measurements of the k-space-resolved electronic structure of buried…
Using quasiparticle self-consistent $GW$ calculations, we re-examined the electronic structure of Sr$_2$RuO$_4$ and SrRuO$_3$. Our calculations show that the correlation effects beyond the conventional LDA (local density approximation) and…
The interface electronic structure of correlated LaTiO$_3$/SrTiO$_3$ superlattices is investigated by means of the charge self-consistent combination of the local density approximation (LDA) to density functional theory (DFT) with dynamical…
A quasiparticle band structure of a single layer 2H-NbSe$_2$ is reported by using first-principles $GW$ calculation. We show that a self-energy correction increases the width of a partially occupied band and alters its Fermi surface shape…
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…
Motivated by the report of superconductivity in bilayer La$_3$Ni$_2$O$_7$ at high pressure, we examine the interacting electrons in this system. First-principles many-body theory is utilized to study the normal-state electronic properties.…
Infinite-layer nickelate thin films materialize an intriguing new platform for high-temperature unconventional superconductivity, with LaNiO$_2$/SrTiO$_3$ as reference setup. We discuss the relative stability of the elementary interfaces of…
After the significant discovery of the hole-doped nickelate compound Nd$_{0.8}$Sr$_{0.2}$NiO$_2$, an analysis of the electronic structure, orbital components, Fermi surfaces and band topology could be helpful to understand the mechanism of…
Recent angle-resolved photoemission measurements on La$_3$Ni$_2$O$_7$ have challenged the density-functional-theory-based picture of three Fermi surfaces by revealing that the $d_{z^2}$-derived $\gamma$ band can reside below the Fermi…
The demonstration of superconductivity in nickelate analogues of high $T_c$ cuprates provides new perspectives on the physics of correlated electron materials. The degree to which the nickelate electronic structure is similar to that of…