Electronic and magnetic structure of infinite-layer NdNiO2: trace of antiferromagnetic metal
Zhao Liu,Zhi Ren,Wei Zhu,Zhengfei Wang,Jinlong Yang +4 more
- Vol. 5, Iss: 1, pp 1-8
TLDR
In this paper, a first-principles calculation for the electronic and magnetic structure of undoped parent NdNiO2 is presented, which is consistent with that for observing the resistivity minimum and Hall coefficient drop.Abstract:
The recent discovery of Sr-doped infinite-layer nickelate NdNiO2 offers a new platform for investigating unconventional superconductivity in nickelate-based compounds. Most intriguingly, the resistivity minimum and Hall coefficient drop were identified simultaneously in the experiment, reflecting a novel electronic structure and transport property of NdNiO2. Driven by this pioneering work, we present a first-principles calculation for the electronic and magnetic structure of undoped parent NdNiO2. By taking into account experimentally relevant interaction strength, we found that (π, π, π) antiferromagnetic NdNiO2 is a compensated bad metal with small Fermi pockets. However, due to the small exchange coupling between 3d-electrons of Ni and strong hybridization with 5d-electrons of Nd, the discovered antiferromagnetic ordering is very weak. Crucially, with the decreasing of temperature, there exists a phase transition between good paramagnetic metal and bad AFM metal. The estimated transition temperature is ~70–90 K, which is consistent with that for observing the resistivity minimum and Hall coefficient drop. In this regarding, our results provide a plausible physical interpretation for these significant experimental observations.read more
Citations
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Journal ArticleDOI
Phase Diagram and Superconducting Dome of Infinite-Layer Nd 1 -x Sr x NiO 2 Thin Films
Shengwei Zeng,Chi Sin Tang,Xinmao Yin,Changjian Li,Mengsha Li,Zhen Huang,Junxiong Hu,Wei Liu,Ganesh Ji Omar,Hariom Jani,Zhi Shiuh Lim,Kun Han,Dongyang Wan,Ping Yang,Stephen J. Pennycook,Andrew T. S. Wee,Ariando Ariando +16 more
TL;DR: The temperature of the sign changes decreases monotonically with decreasing x from the overdoped side and approaches the superconducting dome at the midpoint, suggesting a reconstruction of the Fermi surface with the dopant concentration across the dome.
Journal ArticleDOI
Electronic structure of the parent compound of superconducting infinite-layer nickelates
M. Hepting,M. Hepting,Danfeng Li,Chunjing Jia,Haiyu Lu,Eugenio Paris,Yi Tseng,X. Feng,Motoki Osada,E. Been,Yasuyuki Hikita,Yi-De Chuang,Zahid Hussain,Ke-Jin Zhou,Abhishek Nag,M. Garcia-Fernandez,Matteo A. C. Rossi,H. Y. Huang,Di-Jing Huang,Zhi-Xun Shen,Zhi-Xun Shen,Thorsten Schmitt,Harold Y. Hwang,Brian Moritz,Jan Zaanen,Thomas P. Devereaux,Wei-Sheng Lee +26 more
TL;DR: In this paper, the authors used x-ray spectroscopy in concert with density functional theory to show that the electronic structure of RNiO2 (R = La, Nd), while similar to the cuprates, includes significant distinctions.
Journal ArticleDOI
Nickelate superconductors—a renaissance of the one-band Hubbard model
Motoharu Kitatani,Motoharu Kitatani,Liang Si,Liang Si,Oleg Janson,Ryotaro Arita,Ryotaro Arita,Zhicheng Zhong,Karsten Held +8 more
TL;DR: In this paper, the authors analyse the multi-orbital system and find that it is instead the nickelates which can be described by a one-band Hubbard model, albeit with an additional electron reservoir and only around the superconducting regime.
Journal ArticleDOI
Multiorbital Processes Rule the Nd 1 − x Sr x NiO 2 Normal State
TL;DR: In this article, it was shown that superconductivity in Sr-doped NdNiO has a multiorbital electronic structure, making it unlike the superconductivities found in cuprates and instead based on a novel mechanism.
Journal ArticleDOI
Hund's metal physics: From SrNiO 2 to LaNiO 2
TL;DR: Using multiorbital Hund's metal behavior in the new Ni-based superconductor Nd${}_{1\ensuremath{-}x}$ SrxNiO${}{2}$ as a reference system, the authors of as mentioned in this paper found that both the weights of Ni 3$d$ multiplets and total Ni 3 $d$ occupancy are barely changed from the typical Hunds metal SrNiO$ to LaNiO{}$ in spite of the large charge-carrier doping.
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