论文标题

计算的交换相互作用和Ni两孔旋转状态对掺杂NDNIO2中的耦合的敏感性

Calculated Exchange Interactions and Sensitivity of Ni Two-Hole Spin State to Hund's Coupling in Doped NdNiO2

论文作者

Wan, Xiangang, Ivanov, Vsevolod, Resta, Giacomo, Leonov, Ivan, Savrasov, Sergey Y.

论文摘要

使用基于密度功能的LDA+U方法和线性响应理论,我们研究了超导体ND {1-X} SR {X} NiO2的磁交换相互作用。我们计算出的最近的氯交换常数J1 = 82 MEV很大,受掺杂的影响很小,仅比姊妹化合物Cacuo2中的浓度略小。但是,我们发现孔掺杂显着增强了层间交换耦合,因为它影响了NI-3D {3Z2-R2}轨道的磁矩。这可以从Ni-3d {3z2-r2}的NiO2平面内的Ni-3d {3Z2-R2}的小杂交来理解,该niO2平面在费米水平附近导致平坦带,沿z方向沿Z方向较大。我们还证明了出现在费米水平的ND-5D状态不会影响磁交换的相互作用,因此可能不会参与该化合物的超导性。尽管许多先前的作品都强调了Ni-3d {x2-Y2}和ND-5D轨道的重要性,但我们使用动态平均均值场理论分析了NI-3D {x2-Y2}/ni-3d {x2-y2}/ni-3d {x2-y2}/ni-3d {3z2-r2}的解决方案。它揭示了一种潜在的莫特绝缘状态,该状态取决于原子内部的耦合的精确值或大于0.83 eV,在掺杂s = 0或s = 1 s = 1的两个孔状态下,在低能的情况下进行选择,从而导致非常不同的Quasiparticle rangiles cartiper rangitures。我们提出,旋转兴奋性光谱和状态的准粒子密度掺杂时的趋势可能是探测Ni 3D8构型的一种方法。

Using density functional based LDA+U method and linear-response theory, we study the magnetic exchange interactions of the superconductor Nd{1-x}Sr{x}NiO2. Our calculated nearest-neighbor exchange constant J1=82 meV is large, weakly affected by doping and is only slightly smaller than that found in the sister compound CaCuO2. We however find that the hole doping significantly enhances the inter--layer exchange coupling as it affects the magnetic moment of the Ni-3d{3z2-r2} orbital. This can be understood in terms of small hybridization of Ni-3d{3z2-r2} within the NiO2 plane which results in a flat band near the Fermi level, and its large overlap along z direction. We also demonstrate that the Nd-5d states appearing at the Fermi level, do not affect the magnetic exchange interactions, and thus may not participate in the superconductivity of this compound. Whereas many previous works emphasize the importance of the Ni-3d{x2-y2} and Nd-5d orbitals, we instead analyze the solution of Ni-3d{x2-y2}/Ni-3d{3z2-r2} minimal model using Dynamical Mean Field Theory. It reveals an underlying Mott insulating state which, depending on precise values of the intra--atomic Hund's coupling less or larger than 0.83 eV, selects upon doping either S=0 or S=1 two--hole states at low energies leading to very different quasiparticle band structures. We propose that trends upon doping in spin excitational spectrum and quasiparticle density of state can be a way to probe Ni 3d8 configuration.

扫码加入交流群

加入微信交流群

微信交流群二维码

扫码加入学术交流群,获取更多资源