Related papers: Electronic structure and superconducting propertie…
We conduct first-principles simulations of La$_3$Ni$_2$O$_7$, a nickelate in which recent experiments have shown signs of high-temperature superconductivity. Within the hydrostatic pressure range where superconductivity is observed, we find…
Employing combination of first-principles calculations, low-energy model construction, and variational Monte Carlo solution of the ab-initio derived Hubbard model, we study the effect of hydrogenation in the electronic structure and…
The recent discovery of superconductivity with a transition temperature $T_c$ exceeding 40 K in La$_3$Ni$_2$O$_7$ and (La,Pr)$_{3}$Ni$_2$O$_7$ thin films at ambient pressure marks a significant breakthrough in the field of nickelate…
The recent discovery of bulk superconductivity in trilayer nickelate La$_4$Ni$_3$O$_{10}$ with the critical temperature $T_c$ near $30$K under high pressure is attracting a new wave of research interest, after the breakthrough of bilayer…
Recent experimental work has realized a new insulating state of samarium nickelate (SmNiO$_3$), accessible in a reversible manner via high-density electron doping. To elucidate this behavior, we use the first-principles density functional…
The recent discovery of superconductivity in Sr-doped NdNiO$_2$, with a critical temperature of $10-15$ K suggests the possibility of a new family of nickel-based high-temperature superconductors (HTS). NdNiO$_{2}$ is the $n=\infty$ member…
We explore the structural and electronic properties of the bilayer nickelate La3Ni2O7 on LaAlO3(001) and SrTiO3(001) by using density functional theory including a Coulomb repulsion term. For La$_3$Ni$_2$O$_{7}$/LaAlO$_3$(001), we find that…
The electronic energy structures and magnetic properties of layered superconductors $R$Ni$_2$B$_2$C, $R$Fe$_4$Al$_8$ and FeSe are systematically studied, by using the density functional theory (DFT). The calculations allowed us to reveal a…
The recent transport measurement of La$_3$Ni$_2$O$_7$ uncover a "right-triangle" shape of the superconducting dome in the pressure-temperature (P-T) phase diagram. Motivated by this, we perform theoretical first-principles studies of…
We comment on the electronic structure of Nickelate system $Nd Ni O_2$ which shows superconductivity on doping. The doped system $Nd_{0.8}Sr_{0.2}NiO_2$ shows (most probably unconventional) superconductivity with transition temperatures…
The intensive search for alternative non-cuprate high-transition-temperature ($T_c$) superconductors has taken a positive turn recently with the discovery of superconductivity in infinite layer nickelates. This discovery is expected to be…
Nickel-based complex oxides have served as a playground for decades in the quest for a copper-oxide analog of the high-temperature superconductivity. They may provide clues towards understanding the mechanism and an alternative route for…
We use first-principles calculations to find that in infinite-layer nickelates $R$NiO$_2$, the widely studied tetragonal $P4/mmm$ structure is only dynamically stable for early lanthanide elements $R$ = La-Sm. For late lanthanide elements…
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…
Motivated by the recent observation of superconductivity in the pressurized trilayer La$_4$Ni$_3$O$_{10}$ Ruddlesden-Popper (RP) nickelate, we explore its structural, electronic, and magnetic properties as a function of hydrostatic pressure…
The discovery of pressurized superconductivity at 80 K in La3Ni2O7 officially brings nickelates into the family of high-temperature superconductors, which gives rise to not only new insights but also mysteries in the strongly correlated…
By employing first-principles electronic structure calculations we investigate nickelate superlattices [LaNiO$_3$]$_1$/[LaAlO$_3$]$_1$ and [LaNiO$_3$]$_1$/[SrTiO$_3$]$_1$ with (001) orientation under epitaxial tensile strain. Within density…
We present a theoretical prediction of a phonon-mediated two-gap superconductivity in infinite-layer nickelates Nd$_{0.8}$Sr$_{0.2}$NiO$_2$ by performing $\textit{ab initio}$ $GW$ and $GW$ perturbation theory calculations. Electron $GW$…
The recent discovery of superconductivity in hole-doped planar nickelates R1-xSrNiO2 (R=Pr,Nd) raises the foundational question of how the electronic structure and electronic correlations of these Ni1+ compounds compare to those of the Cu2+…
The recent observation of superconductivity in infinite-layer Nd$_{1-x}$Sr$_x$NiO$_2$ thin films has attracted a lot of attention, since this compound is electronically and structurally analogous to the superconducting cuprates. Due to the…