Structural phase transition, s-wave pairing, and magnetic stripe order in bilayered superconductor La₃Ni₂O₇ under pressure

Motivated by the recently discovered high-T-c superconductor La3Ni2O7, we comprehensively study this system using density functional theory and random phase approximation calculations. At low pressures, the Amam phase is stable, containing the Y2- mode distortion from the Fmmm phase, while the Fmmm phase is unstable. Because of small differences in enthalpy and a considerable Y2- mode amplitude, the two phases may coexist in the range between 10.6 and 14 GPa, beyond which the Fmmm phase dominates. In addition, the magnetic stripe-type spin order with wavevector (pi, 0) was stable at the intermediate region. Pairing is induced in the s(+/-)-wave channel due to partial nesting between the M = (pi, pi) centered pockets and portions of the Fermi surface centered at the X = (pi, 0) and Y = (0, pi) points. This resembles results for iron-based superconductors but has a fundamental difference with iron pnictides and selenides. Moreover, our present efforts also suggest La3Ni2O7 is qualitatively different from infinite-layer nickelates and cuprate superconductors.