Structural routes to stabilize superconducting La3Ni2O7 at ambient pressure
Date
04/2024Metadata
Show full item recordAbstract
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.
Citation
Rhodes , L C & Wahl , P 2024 , ' Structural routes to stabilize superconducting La 3 Ni 2 O 7 at ambient pressure ' , Physical Review Materials , vol. 8 , no. 4 , 044801 . https://doi.org/10.1103/PhysRevMaterials.8.044801
Publication
Physical Review Materials
Status
Peer reviewed
ISSN
2475-9953Type
Journal article
Description
Funding: This work used computational resources of the Cirrus UK National Tier-2 HPC Service at EPCC (http://www.cirrus.ac.uk) funded by the University of Edinburgh and EPSRC (EP/P020267/1). The authors gratefully acknowledge support from the Leverhulme Trust through RPG-2022-315.Collections
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