论文标题
通过合并密度功能理论和动力学场理论研究的掺杂无限层NDNIO2中的磁性
Magnetism in doped infinite-layer NdNiO2 studied by combined density functional theory and dynamical mean-field theory
论文作者
论文摘要
最近在无限层镍盐中对超导性的观察引起了激烈的争论，该辩论是基于丘比特的非常规超导性的既定知识。尽管有很多相似之处，但在许多特征上，镍与碎酸盐有所不同，其中最值得注意的是磁性。未掺杂的镍液在实验中没有显示出超导性的迹象，而不是规范的抗铁磁莫特绝缘子作为未稳定的冰淇淋，而不是从中产生超导性的迹象。通过一个组合的密度功能理论，动态平均场理论和模型研究，我们表明，尽管O- $ P $轨道和Cu/Ni- $ d $ Orbital（$δ__{DP} $）之间的能量增加增加，导致镍的磁性力矩更大，但它也会导致强烈的抗Ferromagagnetism/Antifermagnetism/fromentemagnet fromplymagnet竞争竞争，并且弱竞争和弱竞争。同时，由nd- $ d $轨道引起的自兴奋剂效果屏蔽了Ni的磁矩。 $δ_{dp} $和自兴奋剂效应的janus面对面的效果共同使对镍的磁性行为有系统地理解，并解释了最近的实验观察结果。
The recent observation of superconductivity in infinite-layer nickelates has brought intense debate on the established knowledge of unconventional superconductivity based on the cuprates. Despite many similarities, the nickelates differ from the cuprates in many characteristics, the most notable one among which is the magnetism. Instead of a canonical antiferromagnetic Mott insulator as the undoped cuprates, from which the superconductivity is generally believed to arise upon doping, the undoped nickelates show no sign of magnetic ordering in experiments. Through a combined density functional theory, dynamical mean-field theory, and model study, we show that although the increased energy splitting between O-$p$ orbital and Cu/Ni-$d$ orbital ($Δ_{dp}$) results in larger magnetic moment in nickelates, it also leads to stronger antiferromagnetism/ferromagnetism competition, and weaker magnetic exchange coupling. Meanwhile, the self-doping effect caused by Nd-$d$ orbital screens the magnetic moment of Ni. The Janus-faced effect of $Δ_{dp}$ and self-doping effect together give a systematic understanding of magnetic behavior in nickelates and explain recent experimental observations.
