Ac3Ni2O7 and La2AeNi2O6F (Ae = Sr, Ba): Benchmark Materials for Bilayer Nickelate Superconductivity
Abstract
We theoretically propose Ac3Ni2O7, La2BaNi2O6F, and La2SrNi2O6F compounds to be benchmark materials for bilayer nickelate superconductivity. The stable phase of Ac3Ni2O7 and La2BaNi2O6F are found to be I4/mmm without the lattice distortion caused by octahedra rotation at ambient pressure, where as the lattice distortion in La2SrNi2O6F can be suppressed with relatively small external pressure of 4 GPa. The magnetism, electronic structure and spin susceptibilities of Ac3Ni2O7 are extremely close to those of La3Ni2O7 at 30 GPa. The ground state of La2BaNi2O6F and La2SrNi2O6F are antiferromagnetically coupled checkerboard bilayer with sizable magnetic moment on Ni. In addition, the inter-layer coupling J between Ni-bilayers in La2BaNi2O6F or La2SrNi2O6F is only 1/10 of that in Ac3Ni2O7 or La3Ni2O7 at 30 GPa. We argue that these compounds may serve as superconducting candidates at ambient pressure and can be employed to testify theoretical proposals for bilayer nickelate superconductivity.
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