Pressure and strain tuning of the alternating bilayer-trilayer Ruddlesden-Popper nickelate: crystal and electronic structure
This study utilizes first-principles calculations to demonstrate that hydrostatic pressure and biaxial compressive strain both suppress octahedral tilts in the hybrid bilayer-trilayer nickelate LaNiO to stabilize a tetragonal structure, yet they induce distinct electronic behaviors by causing the trilayer band to cross the Fermi level under pressure while keeping it below the Fermi level under strain.