Cited by Nature of the magnetic coupling in infinite-layer nickelates versus cuprates

Two-Gap Superconductivity and the Decisive Role of Rare-Earth d Electrons in Infinite-Layer Nickelates DOI

Zhenglu Li, Steven G. Louie

Physical Review Letters, Journal Year: 2024, Volume and Issue: 133(12)

Published: Sept. 17, 2024

We present a theoretical prediction of phonon-mediated two-gap superconductivity in infinite-layer nickelates Nd_{1-x}Sr_{x}NiO_{2} by performing ab initio GW and perturbation theory calculations. Electron self-energy effects significantly alter the characters two-band Fermi surface enhance electron-phonon coupling, compared with results based on density functional theory. Solutions fully k-dependent anisotropic Eliashberg equations yield two dominant s-wave superconducting gaps-a large gap band rare-earth Nd d interstitial orbital small transition-metal Ni character. Increasing hole doping induces non-rigid-band response electronic structure, leading to rapid drop T_{c} overdoped regime agreement experiments.

Language: Английский

Citations

Topotactic hydrogen forms chains in ABO2 nickelate superconductors DOI

Liang Si, Paul Worm, Dachuan Chen

et al.

Physical review. B./Physical review. B, Journal Year: 2023, Volume and Issue: 107(16)

Published: April 10, 2023

Despite enormous experimental and theoretical efforts, obtaining generally accepted conclusions regarding the intrinsic magnetic electronic properties of superconducting nickelates remains exceptionally challenging. Experiments show a significant degree uncertainty, indicating hidden factors in synthesized films, which call for further investigations. One those is possibility intercalating hydrogen during chemical reduction process from $\mathrm{Nd}(\mathrm{La}){\mathrm{NiO}}_{3}$ to $\mathrm{Nd}(\mathrm{La}){\mathrm{NiO}}_{2}$ using ${\mathrm{CaH}}_{2}$. While has been detected samples, not much known about its distribution through crystal influence on environment. Here, we tendency toward formation one-dimensional chains infinite-layers ${\mathrm{LaNiO}}_{2}$ superconductors density-functional theory supplemented by dynamical mean-field theory. The such induces coexistence different oxidation states Ni competing phases, possibly explains recently observed charge order nickelate superconductors. Furthermore, it contributes difficulty synthesizing homogeneous determining their ground states. smoking gun detect excess flat phonon modes, are infrared active quite insensitive exact arrangement H atoms.

Language: Английский

Citations

Electronic and magnetic transitions in infinite-layer nickelates by strain-orbital engineering DOI

Yajun Zhang, Xu He, Huadong Yong

et al.

Physical review. B./Physical review. B, Journal Year: 2025, Volume and Issue: 111(4)

Published: Jan. 15, 2025

Language: Английский

Citations

Rare-earth control of phase transitions in infinite-layer nickelates DOI

Yajun Zhang, Jingtong Zhang, Xu He

et al.

PNAS Nexus, Journal Year: 2023, Volume and Issue: 2(5)

Published: March 29, 2023

Abstract Perovskite nickelates RNiO3 (R = rare-earth ion) exhibit complex ion dependent phase diagram and high tunability of various appealing properties. Here, combining first- finite-temperature second-principles calculations, we explicitly demonstrate that the superior merits interplay among lattice, electron, spin degrees freedom can be passed to RNiO2, which recently gained significant interest as superconductors. We unveil decreasing size directly modulates structural, electronic, magnetic properties naturally groups infinite-layer into two categories in terms Fermi surface dimensionality: compounds with large sizes (La, Pr) closely resemble key CaCuO2, showing quasi-two-dimensional (2D) antiferromagnetic (AFM) correlations strongly localized dx2−y2 orbitals around level; small (Nd–Lu) are highly analogous ferropnictides, three-dimensional (3D) dimensionality strong kz dispersion d3z2−r2 electrons at level. Additionally, highlight RNiO2 R Nd–Lu on cooling a structural transition appearance oxygen rotation motion, is softened by reduction enhanced spin-rotation couplings. The control might factors differentiating distinct upper critical field resistivity different compounds. established original summarizing temperature controlled transitions provides rich chemical flexibility tailor superconducting property.

Language: Английский

Citations

Nature of the magnetic coupling in infinite-layer nickelates versus cuprates DOI

Armin Sahinovic,

Benjamin Geisler, Rossitza Pentcheva

et al.

Physical Review Materials, Journal Year: 2023, Volume and Issue: 7(11)

Published: Nov. 6, 2023

In contrast to the cuprates, where proximity of antiferromagnetism (AFM) and superconductivity is well established, first indications for AFM interactions in superconducting infinite-layer nickelates were only recently obtained. Here, we explore, based on first-principles simulations, nature magnetic coupling ${\mathrm{NdNiO}}_{2}$ as a function on-site Coulomb exchange interaction, varying explicit hole doping treatment Nd $4f$ electrons. The $U\text{\ensuremath{-}}J$ phase diagrams undoped cuprates indicate $G$-type ordering, yet show opposite $U$ dependency. By either Sr or electrons, find transition Ni $C$-type ground state. We trace back effect distinct accommodation holes by versus Cu ${e}_{g}$ orbitals. interaction between $3d$ states stabilizes order both sublattices. Though spin-orbit induce band splitting near Fermi energy, bad-metal state retained even under epitaxial strain. These results establish role suggest former unique platform investigate relation unconventional superconductivity.

Language: Английский

Citations

Incommensurate Magnetic Order in Hole‐Doped Infinite‐Layer Nickelate Superconductors due to Competing Magnetic Interactions DOI

Yajun Zhang,

Xu He, Jingtong Zhang

et al.

Advanced Functional Materials, Journal Year: 2023, Volume and Issue: 33(44)

Published: July 20, 2023

Abstract The discovery of superconductivity in hole‐doped infinite‐layer nickelates has fueled intense research to identify the critical factor responsible for high‐T c superconductivity. Magnetism and are closely entangled, elucidating magnetic interactions is understanding pairing mechanism. Here, these calculations based on generalized Bloch theorem (GBT) force (MFT) consistently reveal that hole doping stabilizes an incommensurate (IC) spin state increases IC wave vector continuously, a way strikingly similar cuprates. Going further, nonlinear Heisenberg model including first‐neighbor third‐neighbor in‐plane developed. analytical solutions successfully reproduce GBT MFT results competition between two decisive transition. Eventually, by analyzing doping‐controlled splitting band orbital‐contributed exchange interactions, direct links doping, magnetization, constants, order established. This state, new its electronic origin, establishment connection with paring electrons radically change current properties NdNiO 2 open perspectives superconducting mechanism superconductors.

Language: Английский

Citations

Influence of f Electrons on the Electronic Band Structure of Rare-Earth Nickelates DOI

Andrzej Ptok, Surajit Basak, Przemysław Piekarz

et al.

Condensed Matter, Journal Year: 2023, Volume and Issue: 8(1), P. 19 - 19

Published: Feb. 8, 2023

Recently, superconductivity was discovered in the infinite layer of hole-doped nickelates NdNiO$_{2}$. Contrary to this, LaNiO$_{2}$ is still under debate. This indicates crucial role played by $f$ electrons on electronic structure and pairing mechanism infinite-layer nickelates. Here we discuss electron correlations states their influence structure. We show that lattice parameters are good agreement with experimental values, independent chosen within DFT+$U$ approach. Increasing Coulomb interaction $U$ tends shift away from Fermi level. Surprisingly, independently position respect energy, these play an important band structure, which can be reflected modification NdNiO$_{2}$ effective models.

Language: Английский

Citations

Intermediate ground states of hydrogen in LaNiO2 : A first-principles study DOI

Xiangru Han,

Pei Li, Xuelei Sui

et al.

Physical review. B./Physical review. B, Journal Year: 2023, Volume and Issue: 108(16)

Published: Oct. 24, 2023

Infinite-layer nickelate superconductors ${R\mathrm{Ni}\mathrm{O}}_{2}$ $(R=\mathrm{La}, \mathrm{Nd}, \mathrm{Pr})$ are synthesized via chemical reduction using the ${\mathrm{CaH}}_{2}$ agent, and unintentional introduction of H dopant during process may affect quality ultimately determine their electronic properties. However, ground-state configurations structures under varying concentrations (\ensuremath{\delta}) remain unclear. In this work, we employ cluster-expansion method first-principles calculations to examine intermediate structures, magnetic properties ${\mathrm{LaNiO}}_{2}{\mathrm{H}}_{\ensuremath{\delta}}$ $(0<\ensuremath{\delta}<1)$. Interestingly, our results show that always occupies apical oxygen vacancies, forming ordered H-Ni-H chains along out-of-plane direction but with different \ensuremath{\delta}-dependent patterns in-plane direction. Notably, interstitial $s$-like orbital in ${\mathrm{LaNiO}}_{2}$ host is annihilated by filling Ni $3d$ bands, especially $3{d}_{{x}^{2}\ensuremath{-}{y}^{2}}$ $3{d}_{{z}^{2}}$ orbitals, greatly altered. With doping, both enhanced stability G-type antiferromagnetic states simultaneous metal-to-insulator transition occur. Our study demonstrates remarkable doping impact ${\mathrm{LaNiO}}_{2}$, allowing us gain deeper insight into structure superconductivity infinite-layer nickelates.

Language: Английский

Citations

Electronic structure of cuprate–nickelate infinite-layer heterostructure DOI

Dachuan Chen, Paul Worm, Liang Si

et al.

Chinese Physics B, Journal Year: 2023, Volume and Issue: 32(8), P. 087105 - 087105

Published: May 9, 2023

The discovery of superconductivity in Sr/Ca-doped infinite-layer nickelates Nd(La)NiO 2 thin films inspired extensive experimental and theoretical research. However, research on the possibilities enhanced critical temperature by interface heterostructure is still lacking. Due to similarities crystal structure band nickelate LaNiO cuprate CaCuO , we investigate crystal, electronic magnetic properties :CaCuO using density functional theory dynamical mean-field theory. Our results demonstrate that, even a very weak inter-layer z -direction bond formed, an intrinsic charge transfer between Cu-3d x – y Ni-3d orbitals obtained. interlayer hopping Cu Ni leaves parallel contributed Ni/Cu-3d near Fermi energy. Such with negligible interaction robust opens new way for engineering superconductors.

Language: Английский

Citations

Microscopic Magnetism of Nickel-Based Infinite-Layer Superconducting Parent Compounds RNiO₂ (R = La, Nd): A μSR Study DOI

Qiong 琼 Wu 吴,

Ying 盈 Fu 付,

Le 乐 Wang 王

et al.

Chinese Physics Letters, Journal Year: 2024, Volume and Issue: 41(9), P. 097502 - 097502

Published: Aug. 8, 2024

Abstract By using muon spin relaxation (μSR) measurements, we perform a comparative study of the microscopic magnetism in parent compounds infinite-layer nickelate superconductors R NiO 2 ( = La, Nd). In either compound, zero-field μSR spectra down to lowest measured temperature reveal no long-range magnetic order. LaNiO , short-range correlations appear below T 150 K, and spins fully freeze ∼ 10 K. NdNiO exhibits more complex dynamics driven by Nd 4 f Ni 3 d electron fluctuations. Further, it shows features suggesting proximity spin-glass state occurring 5 both compounds, behavior with is further confirmed longitudinal-field measurements. These results provide new insight into superconducting nickelates, crucial understanding origin their superconductivity.

Language: Английский

Citations