The discovery of superconductivity in hole‐doped infinite‐layer nickelates has fueled intense research to identify the critical factor responsible for high‐Tc superconductivity. Magnetism and superconductivity are closely entangled, and elucidating the magnetic interactions in hole‐doped nickelates is critical for understanding the pairing mechanism. Here, these calculations based on the generalized Bloch theorem (GBT) and magnetic force theorem (MFT) consistently reveal that hole doping stabilizes an incommensurate (IC) spin state and increases the IC wave vector continuously, in a way strikingly similar to hole‐doped cuprates. Going further, a nonlinear Heisenberg model including first‐neighbor and third‐neighbor in‐plane magnetic interactions is developed. The analytical solutions successfully reproduce GBT and MFT results and reveal that the competition between the two magnetic interactions is the decisive factor for the IC magnetic transition. Eventually, by analyzing the doping‐controlled spin splitting of band and orbital‐contributed exchange interactions, direct links between hole doping, magnetization, exchange constants, and magnetic order are established. This discovery of the IC spin state, new understanding of its electronic origin, and establishment of direct connection with the paring electrons radically change the current understanding of the magnetic properties in hole‐doped NdNiO2 and open new perspectives for the superconducting mechanism in nickelates superconductors.
The observation of superconductivity in infinite-layer nickelates provides an appealing new platform to explore a superconducting mechanism. Rationalizing the ground state magnetic order and spin dynamics in undoped compounds are the foundation for understanding the superconducting mechanism. Here, magnetic properties of infinite-layer LaNiO2 are investigated and compared with cuprate analog CaCuO2 by combining first-principles and spin-wave theory calculations. We reveal that LaNiO2 exhibits quasi-two-dimensional (2D) antiferromagnetic (AFM) order that mimics that of cuprate superconductors. Moreover, the electronic origin of the quasi-2D AFM state and the simulated dispersion of magnetic excitations in LaNiO2 show strong resemblance to that of NdNiO2. The establishment of a direct connection with the cuprates from the electron, orbital, and spin degrees of freedom provides solid theoretical basis to elucidate the origin of superconductivity in infinite-layer nickelates.
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