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The recent observation of superconductivity in infinite-layer nickelates hasbrought intense debate on the established knowledge of unconventionalsuperconductivity based on the cuprates. Despite many similarities, thenickelates differ from the cuprates in many characteristics, the most notableone among which is the magnetism. Instead of a canonical antiferromagnetic Mottinsulator as the undoped cuprates, from which the superconductivity isgenerally believed to arise upon doping, the undoped nickelates show no sign ofmagnetic ordering in experiments. Through a combined density functional theory,dynamical mean-field theory, and model study, we show that although theincreased energy splitting between O-$p$ orbital and Cu/Ni-$d$ orbital($\Delta_{dp}$) results in larger magnetic moment in nickelates, it also leadsto stronger antiferromagnetism/ferromagnetism competition, and weaker magneticexchange coupling. Meanwhile, the self-doping effect caused by Nd-$d$ orbitalscreens the magnetic moment of Ni. The Janus-faced effect of $\Delta_{dp}$ andself-doping effect together give a systematic understanding of magneticbehavior in nickelates and explain recent experimental observations.

Magnetism in doped infinite-layer NdNiO2 studied by combined density functional theory and dynamical mean-field theory