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    Pressure and doping control of magnetic order and metallization in Ruddlesden-Popper La2NiO4

    Han-Yu Wang1,2,*, Shu-Hong Tang1,2,*, Xiao-Teng Huang1,2, Ya-Min Quan1, Xian-Long Wang1,2, Yan-Ling Li3, Hao Chen4, Da-Yong Liu5, Hai-Qing Lin6 et al.

    Zhi Zeng1,2 and Liang-Jian Zou1,2,†

    • *These authors contributed equally to this work.
    • †Contact author: zou@theory.issp.ac.cn

    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 La2NiO4. We find that at ambient pressure, tetragonal La2NiO4 exhibits G-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 La3Ni2O7. Sr doping leads to a sequence of magnetic ground states in our calculations: from G type to A type, to striped antiferromagnetic orders, and, eventually, to ferromagnetic order, accompanied by metallization. Furthermore, LaSrNiO4 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.

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