Electronic structure and superconductivity in bilayer La_3Ni_2O_7
arxiv(2024)
摘要
We show that the crystal field splitting, the bilayer coupling, and
electron-electron correlations all play a crucial role in creating an
electronic environment similar to hole-doped cuprates for high temperature
superconductivity in bilayer La_3Ni_2O_7 under high pressure. The
previous density functional theory calculations highly underestimated the
crystal field splitting and bilayer coupling. Employing the hybrid
exchange-correlation functional, we show that the exchange-correlation pushes
the antibonding d_z^2 bands below the Fermi level to be fully occupied in
both the low-pressure (LP) non-superconducting phase and the high-pressure (HP)
phase exhibiting superconductivity. In the LP phase, the calculated Fermi
surfaces and the correlation normalized band structure match well with the
experimental findings at ambient pressure. Moreover, the electronic
susceptibility calculated for this new band structure features nesting-induced
peaks near the wave vector Q=(π/2, π/2), suggesting a possible density
wave instability in agreement with recent experiments. In the HP phase, an
inversion symmetry between the bilayer emerges and produces a very different
band structure and Fermi surface, which can be described by low-energy
effective models for the inversion antisymmetric β and symmetric α
bands. The β band turns out to be close to half-filling while the
α band is highly overdoped. Considering the strong local Coulomb
repulsion, we find a dominant pairing with B_1g symmetry in the β
band that, upon Josephson coupling to the α band, drives a
superconducting ground state with a congruent d-wave symmetry. Our results
capture the essential physics of La_3Ni_2O_7 in both the LP and HP phases
and reveal its similarity and difference from the hole-doped cuprate
high-temperature superconductors.
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