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Role of 4f states in infinite-layer NdNiO_2

机译：4f态在无限层NdNiO_2中的作用

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Atomic 4f states have been found to be essential players in the physical behavior of lanthanide compounds, at the Fermi level E_F as in the proposed topological Kondo insulator SmB_6, or further away as in the magnetic superconductor system RNi_2B_2C (R = rare-earth ion) and in Y_(1-x) Pr_x Ba_2 Cu_3O_7, where the 4/ shell of Pr has a devastating effect on superconductivity. In hole-doped RNiO_2, the R = Nd member is found to be superconducting while R = La is not, in spite of the calculated electronic structures being nearly identical. We report first-principles results that indicate that the Nd 4/ moment affects states at E_F in infinite-layer NdNiO_2, an effect that will not occur for LaNiO_2. Treating 20% hole doping in the virtual crystal approach indicates that 0.15 holes empty the Г-centered Nd-derived electron pocket while leaving the other electron pocket unchanged; hence Ni only absorbs 0.05 holes; the La counterpart would behave similarly. However, coupling of 4/ states to the electron pockets at E_F arises through the Nd intra-atomic 4f-5d exchange coupling K ≈ 0.5eV and is ferromagnetic (FM), i.e., anti-Kondo, in sign. This interaction causes spin-disorder broadening of the electron pockets and should be included in models of the normal and superconducting states of Nd_(0.8) Sr_(0 2) NiO_2. The Ni moments differ by 0.2μ_B for FM and antiferromagnetic alignment (the latter are larger), reflecting some itineracy and indicating that Heisenberg coupling of the moments may not provide a quantitative modeling of Ni-Ni exchange coupling.
机译：已发现原子4f态是镧系化合物物理行为的重要参与者，在拟议的拓扑近藤绝缘子SmB_6中处于费米能级E_F，或者在磁性超导体系统RNi_2B_2C中距离更远（R =稀土离子）在Y_（1-x）Pr_x Ba_2 Cu_3O_7中，Pr的4 /壳层对超导具有破坏性作用。在空穴掺杂的RNiO_2中，尽管计算出的电子结构几乎相同，但发现R = Nd成员是超导的，而R = La不是。我们报告第一性原理结果，该结果表明Nd 4 /矩会影响无限层NdNiO_2中E_F的状态，这对于LaNiO_2不会发生。在虚拟晶体方法中处理20％的空穴掺杂表明，有0.15个空穴清空了以Г为中心的Nd衍生的电子腔，同时保持了其他电子腔不变。因此，Ni仅吸收0.05个孔； La对应对象的行为类似。但是，通过Nd原子内4f-5d交换耦合K≈0.5eV，将4 /态耦合到E_F的电子腔，并且是铁磁（FM），即反近藤符号。这种相互作用导致电子袋的自旋无序变宽，因此应包括在Nd_（0.8）Sr_（0 2）NiO_2的常态和超导状态模型中。 FM和反铁磁对准的Ni力矩相差0.2μB（后者较大），反映出一定的迭代性，表明矩的Heisenberg耦合可能无法提供Ni-Ni交换耦合的定量模型。

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  • 来源
    《Physical review》 |2020年第2期|020503.1-020503.7|共7页
  • 作者

    Mi-Young Choi; Kwan-Woo Lee; Warren E. Pickett;

  • 作者单位

    Department of Applied Physics Graduate School Korea University Sejong 30019 Korea;

    Department of Applied Physics Graduate School Korea University Sejong 30019 Korea Division of Display and Semiconductor Physics Korea University Sejong 30019 Korea;

    Department of Physics University of California Davis California 95616 USA;

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