Structural routes to stabilize superconducting La3Ni2O7 at ambient pressure

Luke Charles Rhodes*, Peter Wahl

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review


The bilayer perovskite La3Ni2O7 has recently been found to enter a superconducting state under hydrostatic pressure at temperatures as high as 80 K. The onset of superconductivity is observed concurrent with a structural transition which suggests that superconductivity is inherently related to this specific structure. Here we perform density functional theory based structural relaxation calculations and identify several promising routes to stabilize the crystal structure which hosts the superconducting state at ambient pressure. We find that the structural transition is controlled almost entirely by a reduction of the b-axis lattice constant, which suggests that uniaxial compression along the [010] direction or in-plane biaxial compression are sufficient as tuning parameters to control this transition. Furthermore, we show that increasing the size of the A-site cations can also induce the structural transitions via chemical pressure and identify Ac3Ni2O7 and Ba-doped La3Ni2O7 as potential candidates for a high temperature superconducting nickelate at ambient pressure.
Original languageEnglish
Article number044801
Number of pages9
JournalPhysical Review Materials
Issue number4
Early online date9 Apr 2024
Publication statusPublished - Apr 2024


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