Structural routes to stabilise superconducting La$_3$Ni$_2$O$_7$ at ambient pressure (2309.15745v2)

Abstract: The bilayer perovskite La$_3$Ni$_2$O$_7$ 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 Ac$_3$Ni$_2$O$_7$ and Ba-doped La$_3$Ni$_2$O$_7$ as potential candidates for a high temperature superconducting nickelate at ambient pressure.