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Magnetic and f-electron effects in LaNiO2 and NdNiO2 nickelates with cuprate-like $$3{d}_{{x}^{2}-{y}^{2}}$$ 3 d x 2 − y 2 band
Communications Physics ( IF 5.5 ) Pub Date : 2021-06-07 , DOI: 10.1038/s42005-021-00621-4
Ruiqi Zhang , Christopher Lane , Bahadur Singh , Johannes Nokelainen , Bernardo Barbiellini , Robert S. Markiewicz , Arun Bansil , Jianwei Sun

Recent discovery of superconductivity in the doped infinite-layer nickelates has renewed interest in understanding the nature of high-temperature superconductivity more generally. The low-energy electronic structure of the parent compound NdNiO2, the role of electronic correlations in driving superconductivity, and the possible relationship between the cuprates and the nickelates are still open questions. Here, by comparing LaNiO2 and NdNiO2 systematically within a parameter-free, all-electron first-principles density-functional theory framework, we reveal the role of Nd 4f electrons in shaping the ground state of pristine NdNiO2. Strong similarities are found between the electronic structures of LaNiO2 and NdNiO2, except for the effects of the 4f electrons. Hybridization between the Nd 4f and Ni 3d orbitals is shown to significantly modify the Fermi surfaces of various magnetic states. In contrast, the competition between the magnetically ordered phases depends mainly on the gaps in the Ni \(3{d}_{{x}^{2}-{y}^{2}}\) band. Our estimated value of the on-site Hubbard U in the nickelates is similar to that in the cuprates, but the value of the Hund’s coupling JH is found to be sensitive to the Nd magnetic moment. In contrast with the cuprates, NdNiO2 presents 3D magnetism with competing antiferromagnetic and (interlayer) ferromagnetic exchange, which may explain why the Tc is lower in the nickelates.



中文翻译:

LaNiO2 和 NdNiO2 镍酸盐中的磁性和 f 电子效应,具有类似铜酸盐的 $$3{d}_{{x}^{2}-{y}^{2}}$$ 3 dx 2 − y 2 带

最近在掺杂的无限层镍酸盐中发现的超导性重新引起了人们对更广泛地了解高温超导性性质的兴趣。母体化合物 NdNiO 2的低能电子结构、电子关联在​​驱动超导中的作用以及铜酸盐和镍酸盐之间可能的关系仍然是悬而未决的问题。在这里,通过在无参数、全电子第一性原理密度泛函理论框架内系统地比较 LaNiO 2和 NdNiO 2,我们揭示了 Nd 4 f电子在塑造原始 NdNiO 2基态中的作用。在 LaNiO 的电子结构之间发现了很强的相似性2和 NdNiO 2,除了 4 f电子的影响。Nd 4 f和Ni 3 d轨道之间的杂化显示出显着修改各种磁态的费米表面。相比之下,磁性有序相之间的竞争主要取决于 Ni \(3{d}_{{x}^{2}-{y}^{2}}\)带中的间隙。我们对镍酸盐中的现场哈伯德U 的估计值与铜酸盐中的相似,但发现Hund 耦合J H的值对Nd 磁矩敏感。与铜酸盐相比,NdNiO 2呈现具有竞争性反铁磁和(层间)铁磁交换的 3D 磁性,这可以解释为什么镍酸盐中的T c较低。

更新日期:2021-06-07
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