Phase formation in hole- and electron-doped rare-earth nickelate single crystals DOI Creative Commons
Pascal Puphal, V. Sundaramurthy, V. Zimmermann

et al.

APL Materials, Journal Year: 2023, Volume and Issue: 11(8)

Published: Aug. 1, 2023

The recent discovery of superconductivity in hole-doped infinite-layer nickelates has triggered a great interest the synthesis novel nickelate phases, which have primarily been examined thin film samples. Here, we report high-pressure optical floating zone (OFZ) growth various perovskite and perovskite-derived rare-earth single-crystals, investigate effects hole-, electron-, self-doping. For hole-doping with Ca Sr, observe phase separations during process when substitution level 8% is exceeded. A similar trend emerges for electron-doping Ce Zr. Employing lower doping levels allows us to grow sizeable crystals phase, exhibit significantly different electronic magnetic properties than undoped parent compounds, such as decreased resistivity suppressed response. Our insights into doping-dependent formation resulting synthesized reveal limitations opportunities exploration manipulation states nickelates.

Language: Английский

Microscopic theory of superconducting phase diagram in infinite-layer nickelates DOI
Tuyu Xie, Zhao Liu, Chao Cao

et al.

Physical review. B./Physical review. B, Journal Year: 2022, Volume and Issue: 106(3)

Published: July 7, 2022

Since the discovery of superconductivity in infinite-layer nickelates RNiO$_2$ (R=La, Pr, Nd), great research efforts have been paid to unveil its underlying superconducting mechanism. However, physical origin intriguing hole-doped phase diagram, characterized by a dome sandwiched between two weak insulators, is still unclear. Here, we present microscopic theory for electronic structure from fundamental model-based perspective. We found that appearance insulator lightly and heavily regime dominated Mottness Hundness, respectively, exhibiting unique orbital-selective doping originated competition Hund interaction crystal field splitting. Moreover, can also be created "mixed" transition Mott-insulator Hund-induced insulator, exactly reproducing experimentally observed diagram. Our findings not only demonstrate orbital-dependent strong-correlation physics Ni 3$d$ states, but provide unified understanding diagram nickelates, which are distinct well-established paradigms cuprates iron pnictides.

Language: Английский

Citations

18
Correlation-temperature phase diagram of prototypical infinite layer rare earth nickelates DOI Creative Commons
Gheorghe Lucian Pascut, Lucian-Mihai Cosovanu, Kristjan Haule

et al.

Communications Physics, Journal Year: 2023, Volume and Issue: 6(1)

Published: March 15, 2023

Abstract The discovery of superconductivity in hole-doped infinite layer nickelates, R NiO 2 ( = Nd, Pr, La) has resulted sustained interest the field. A definitive picture low-energy many-body states not yet emerged. Here we provide insights into physics, based on our embedded dynamical mean-field theory calculations, and propose a correlation U )-temperature T ) phase diagram. key features are low- Fermi liquid (FL) phase, high- Curie-Weiss regime, an antiferromagnetic narrow U-T region. We associate onset FL with partial screening Ni-d moments; however, full occurs at lower temperatures. This may be related to insufficiency conduction electrons effectively screen moments, suggestive Nozieres Exhaustion Principle. Our results suggest that paramagnetic state, close dome, making magnetic fluctuations feasible. consequential for superconductivity.

Language: Английский

Citations

10
Three generations of infinite-layer nickelate crystals DOI Creative Commons
Y. Eren Suyolcu, Pascal Puphal, Matthias Hepting

et al.

MRS Communications, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 3, 2025

Language: Английский

Citations

0
Hardening of Ni-O bond-stretching phonons in LaNiO2 DOI
Yilin Wang

Physical review. B./Physical review. B, Journal Year: 2025, Volume and Issue: 111(8)

Published: Feb. 6, 2025

Citations

0
Valence, charge transfer, and orbital-dependent correlation in bilayer nickelates Nd3Ni2O7 DOI Creative Commons
D. Takegami, T. Okauchi, Edgar Abarca Morales

et al.

Physical review. B./Physical review. B, Journal Year: 2025, Volume and Issue: 111(16)

Published: April 1, 2025

We examine the bulk electronic structure of Nd3Ni2O7 using Ni 2p core-level hard x-ray photoemission spectroscopy combined with density functional theory + dynamical mean-field theory. Our results reveal a large deviation 3d occupation from formal Ni2.5+ valency, highlighting importance charge transfer oxygen ligands. find that dominant d8 configuration is accompanied by nearly equal contributions d7 and d9 states, exhibiting an unusual valence state among Ni-based oxides. Finally, we discuss dx2−y2 dz2 orbital-dependent hybridization, correlation local spin dynamics. Published American Physical Society 2025

Language: Английский

Citations

0
Single-particle spectra and magnetic susceptibility in the Emery model: A dynamical mean-field perspective DOI Creative Commons

Yi‐Ting Tseng,

M. O. Malcolms, Henri Menke

et al.

SciPost Physics, Journal Year: 2025, Volume and Issue: 18(5)

Published: May 1, 2025

We investigate dynamical mean-field calculations of the three-band Emery model at one- and two-particle level for material-realistic parameters high- T_c Tc superconductors. Our study shows that even within theory, which accounts solely temporal fluctuations, intrinsic multi-orbital nature introduces effective non-local correlations. These correlations lead to a non-Curie-like temperature dependence magnetic susceptibility, consistent with nuclear resonance experiments in pseudogap regime. By analyzing uniform static spin susceptibility obtained by single-site cluster we find indications emerging oxygen-copper singlet explicitly captured model. Despite correctly describing hallmark level, such as drop Knight shift resonance, theory fails capture spectral properties pseudogap.

Language: Английский

Citations

0
Emergence of Competing Stripe Phases in Undoped Infinite-Layer Nickelates DOI
Ruiqi Zhang, Christopher Lane, Johannes Nokelainen

et al.

Physical Review Letters, Journal Year: 2024, Volume and Issue: 133(6)

Published: Aug. 8, 2024

Recent discovery of superconductivity in infinite-layer nickelates has ignited renewed theoretical and experimental interest the role electronic correlations their properties. Here, using first-principles simulations, we show that parent compound nickelate family, LaNiO_{2}, hosts competing low-energy stripe phases, similar to doped cuprates. The states are shown be driven by multiorbital mechanisms Peierls distortions. Our study indicates both strong electron-phonon coupling effects play a key physics nickelates, sheds light on microscopic origin inhomogeneity lack long-range order nickelates.

Language: Английский

Citations

3
Possible structural quantum criticality tuned by rare-earth ion substitution in infinite-layer nickelates DOI
Alaska Subedi

Physical Review Materials, Journal Year: 2023, Volume and Issue: 7(2)

Published: Feb. 6, 2023

I show the infinite-layer rare-earth nickelates are near a structural quantum critical point by mapping energetics of their instabilities using first priniciples calculations. confirm previous results that phonon instability in $P4/mmm$ phase leading to $I4/mcm$ structure for $R$NiO$_2$ with $R$ = Sm--Lu. then study non-spin-polarized dispersions and find they exhibit size dependent at $X$ $M$ points materials Eu--Lu. Group-theoretical analysis was used enumerate all isotropy subroups due these instablities, distorted structures corresponding order parameters were generated eigenvectors unstable phonons. These fully relaxed minimizing both atomic forces lattice stresses. able stabilize only five out twelve possible distortions. The $Pbcn$ subgroup $M_5^+(a,a)$ parameter shows noticeable energy gain relative other distortions compounds late ions. However, lowest-energy switches $X_2^- (0,a) + M_5^+ (b,0)$ (0,a)$ as ion is progressively increased. Additionally, several lie close early members this series. features persist even when antiferromagnetism allowed. Such competition between different can be tuned substitution suggests any transition could arise from present suppressed 0 K.

Language: Английский

Citations

8
Impact of f-d Kondo cloud on superconductivity of nickelates DOI Creative Commons
Byungkyun Kang, Hyunsoo Kim, Qiang Zhu

et al.

Cell Reports Physical Science, Journal Year: 2023, Volume and Issue: 4(3), P. 101325 - 101325

Published: March 1, 2023

The discovery of superconducting nickelates reignited hope for elucidating the high-Tc superconductivity mechanism in isostructural cuprates. While gap opens up on a single band quasi-2D Fermi surface cuprates, are known to have 3D nature an electronic structure with multi-band. This raises serious question about role 2D superconductivity. Here, employing GW + dynamical mean field theory (DMFT), we report Kondo effect driven by strong correlation Nd-4f and Ni-3d electrons emerging at low temperature. modifies topology surface, leading multi-band nature. Remarkably, is easily destroyed lattice modulation, Our findings could provide new perspective explaining inconsistent occurrence distinct electrical resistivity behavior between NdNiO2 bulk films, calling experimental measure NdNiO2.

Language: Английский

Citations

8
Single-Layer T′ Nickelates: Synthesis of the La and Pr Members and Electronic Properties across the Rare-Earth Series DOI
Kerstin Wissel, Fabio Bernardini,

Heesu Oh

et al.

Chemistry of Materials, Journal Year: 2022, Volume and Issue: 34(16), P. 7201 - 7209

Published: Aug. 2, 2022

Understanding high-temperature unconventional superconductivity has become a long-lasting problem in which the cuprates stand as central reference materials. Given this impasse, recent discovery of analogous nickelate thin films represents fundamental breakthrough calling for identification additional materials class. In particular, thermodynamically more robust systems are required to "upgrade" superconductors from bulk samples. Here, we contribute direction by reporting synthesis new single-layer T′ Pr2NiO3F compound, assessing relation only previous La2NiO3F, and analyzing electronic properties across R2NiO3F series (R = La–Lu) via first-principles calculations. We find that these mixed anion have comparatively high degree stability their enables fine-tuning composition inferred characterization. Furthermore, unprecedented square-planar nickelates hold great promise prospective due exceptional structure.

Language: Английский

Citations

12