相关论文: Finite-Temperature $\textit{ab initio}$ Structural…
We formulate a first-principle scheme for structural optimization at finite temperature ($T$) based on the self-consistent phonon (SCP) theory, which accurately takes into account the effect of strong phonon anharmonicity. The…
Superconductivity in the bilayer nickelate La$_3$Ni$_2$O$_7$ occurs when the interlayer Ni-O-Ni bond angle becomes straight under pressure, suggesting a strong relationship between the crystal structure and the emergence of…
In this work we explore the phase diagram of the binary Nb-S system from ambient pressures up to 250 GPa using $ab$ $initio$ evolutionary crystal structure prediction. We find several new stable compositions and phases, especially in the…
The discovery of 80 K superconductivity in pressurized bilayer Ruddlesden-Popper (RP) nickelate La$_3$Ni$_2$O$_7$ has established a new high-temperature superconductor family. The quest to understand the governing principles of RP nickelate…
Motivated by the discovery of superconductivity in bilayer La$_3$Ni$_2$O$_7$ at 80 K and the increased superconducting transition temperature, $T_\text{c}$, up to 92 K in single crystals of La$_2$SmNi$_2$O$_7$ under pressure, we…
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…
In addition to the pressurized high-temperature superconductivity, bilayer and trilayer nickelate superconductors Lan+1NinO3n+1 (n = 2 and 3) exhibit many intriguing properties at ambient pressure, such as orbital-dependent electronic…
A recent $J. Am. Chem. Soc.$ Article (DOI: 10.1021/jacs.3c13094) details a pressure-temperature ($P$-$T$) phase diagram for the Ruddlesden-Popper bilayer nickelate La$_3$Ni$_2$O$_7$ (LNO-2222) using synchrotron X-ray diffraction. This study…
Motivated by recent reports of pressure-induced superconductivity in bilayer nickelate La$_3$Ni$_2$O$_7$, we present a comprehensive investigation into the structural, electronic, magnetic, and phonon properties of this compound across a…
Motivated by the recent discovery of high-temperature superconductivity in bilayer La$_3$Ni$_2$O$_7$ under pressure, we study its electronic properties and superconductivity due to strong electron correlation. Using the inversion symmetry,…
La$_3$Ni$_2$O$_7$, a bilayer nickelate with Ruddlesden-Popper structure, undergoes a pressure-induced structural transition from a tilted Amam phase to an untilted Fmmm (or I4/mmm) phase near 10-15 GPa, concomitant with the emergence of…
The recent discovery of high-temperature superconductivity in La$_3$Ni$_2$O$_7$ under high pressure has stimulated intensive investigations concerning its paring mechanism and a correct description of its effective low-energy physics.…
The recent experiment shows the superconducting transition temperature in the Ruddlesden-Popper bilayer La$_3$Ni$_2$O$_{7}$ decreases monotonically with increasing pressure above 14 GPa. In order to unravel the underlying mechanism for this…
The discovery of high-temperature superconductivity in La$_3$Ni$_2$O$_7$ at pressures above 14 GPa has spurred extensive research efforts. Yet, fundamental aspects of the superconducting phase, including the possibility of a filamentary…
The recently discovered bilayer Ruddlesden-Popper nickelate La$_3$Ni$_2$O$_7$ exhibits superconductivity with a remarkable transition temperature $T_c\approx 80 $ K under applied pressures above 14.0 GPa. This discovery of new family of…
The recent discovery of high-temperature superconductivity in La$_3$Ni$_2$O$_7$ under ambient-pressure in strained thin films raises the question of how superconductivity can be optimized through strain. In this work, we investigate the…
This review summarizes recent progress of ambient-pressure superconductivity in bilayer nickelate La$_3$Ni$_2$O$_7$ thin films, a major advancement following the discovery of high-pressure superconductivity in bulk La$_3$Ni$_2$O$_7$. First,…
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…
We report a density functional theory plus dynamical mean field theory (DFT+DMFT) study of an oxide heterostructure of LaNiO$_3$ (LNO) bilayers in [111] direction interleaved with four atomic monolayers of LaAlO$_3$. DFT+$U$ optimizations…
Ever since the discovery of high-temperature superconductivity in cuprates, gaining microscopic insights into the nature of pairing in strongly correlated, repulsively interacting fermionic systems has remained one of the greatest…