Pressure and doping control of magnetic order and metallization in Ruddlesden-Popper
Phys. Rev. B 114, 144507 – Published 14 September, 2026
DOI: https://doi.org/10.1103/9736-nl72
Abstract
The discovery of superconductivity in multilayer nickelates under pressure has intensified interest in understanding the magnetic and electronic properties of Ruddlesden-Popper nickelates. Using density functional theory with Hubbard corrections, we investigate the magnetic ground state, electronic structure evolution under pressure, and Sr-doping effects in . We find that at ambient pressure, tetragonal exhibits -type antiferromagnetic order with negligible interlayer magnetic coupling. Under hydrostatic pressure, the system undergoes a continuous insulator-metal transition at 50 GPa while maintaining robust magnetic order, contrasting sharply with the rapid magnetic suppression in . Sr doping leads to a sequence of magnetic ground states in our calculations: from type to type, to striped antiferromagnetic orders, and, eventually, to ferromagnetic order, accompanied by metallization. Furthermore, displays weak charge and orbital orders. These results reveal the unique pressure and doping effects of single-layer nickelates and provide insights into the magnetic mechanisms underlying nickelate superconductivity.