Ab initio materials design of superconductivity in d9 nickelates DOI Creative Commons
Motoharu Kitatani, Yusuke Nomura, Motoaki Hirayama

et al.

APL Materials, Journal Year: 2023, Volume and Issue: 11(3)

Published: March 1, 2023

Motivated by the recent theoretical materials design of superconducting $d^9$ nickelates for which charge transfer from NiO$_2$ to block layer is completely suppressed [M. Hirayama $\textit{et al.}$, Phys. Rev. B $\textbf{101}$, 075107 (2020)], we perform a calculation based on dynamical vertex approximation and obtain phase diagram RbCa$_2$NiO$_3$ $A_2$NiO$_2$Br$_2$ where $A$ cation with valence 2.5+. We show that these exhibits same essential features as those found in cuprates. Namely, superconductivity appears upon hole-doping into an antiferromagnetic Mott insulator, transition temperature shows dome-like shape. This demonstrates electron correlations play role nickelate superconductors can control them changing layers.

Language: Английский

Evidence for charge and spin density waves in single crystals of La3Ni2O7 and La3Ni2O6 DOI

Zengjia Liu,

Hualei Sun,

Mengwu Huo

et al.

Science China Physics Mechanics and Astronomy, Journal Year: 2022, Volume and Issue: 66(1)

Published: Nov. 1, 2022

Language: Английский

Citations

110
Correlated Electronic Structure of La3Ni2O7 under … DOI
Viktor Christiansson, Francesco Petocchi, Philipp Werner

et al.

Physical Review Letters, Journal Year: 2023, Volume and Issue: 131(20)

Published: Nov. 15, 2023

Recently, superconductivity with a T_{c} up to 78 K has been reported in bulk samples of the bilayer nickelate La_{3}Ni_{2}O_{7} at pressures above 14 GPa. Important theoretical tasks are formulation relevant low-energy models and clarification normal state properties. Here, we study correlated electronic structure high-pressure phase four-orbital subspace using different many-body approaches: GW, dynamical mean field theory (DMFT), extended DMFT (EDMFT) GW+EDMFT, realistic frequency-dependent interaction parameters. The nonlocal correlation screening effects captured by GW+EDMFT result an instability toward formation charge stripes, 3d_{z^{2}} as main active orbital. We also comment on potential relevance rare-earth self-doping pocket, since hole doping suppresses ordering tendency.

Language: Английский

Citations

104
Electronic correlations and superconducting instability in La3Ni2O7 under high pressure DOI
Frank Lechermann, Jannik Gondolf, Steffen Bötzel

et al.

Physical review. B./Physical review. B, Journal Year: 2023, Volume and Issue: 108(20)

Published: Nov. 30, 2023

Motivated by the report of superconductivity in bilayer ${\mathrm{La}}_{3}{\mathrm{Ni}}_{2}{\mathrm{O}}_{7}$ at high pressure, we examine interacting electrons this system. First-principles many-body theory is utilized to study normal-state electronic properties. Below 100 K, a multiorbital non-Fermi-liquid state resulting from loss Ni-ligand coherence within flat-band-dominated low-energy landscape uncovered. The incoherent low-temperature Fermi surface displays strong mixing between $\mathrm{Ni}\text{\ensuremath{-}}{d}_{{z}^{2}}$ and $\mathrm{Ni}\text{\ensuremath{-}}{d}_{{x}^{2}\ensuremath{-}{y}^{2}}$ orbital character. In model Hamiltonian picture, spin fluctuations originating mostly give rise tendencies towards superconducting instability with ${B}_{1g}$ or ${B}_{2g}$ order parameter. dramatic enhancement ${T}_{\mathrm{c}}$ pressurized due stronger correlations compared those infinite-layer nickelates.

Language: Английский

Citations

95
Correlated electronic structure, orbital-selective behavior, and magnetic correlations in double-layer La3Ni2O7 under pressure DOI

D. A. Shilenko,

I. Leonov

Physical review. B./Physical review. B, Journal Year: 2023, Volume and Issue: 108(12)

Published: Sept. 5, 2023

Using ab initio band structure and $\mathrm{DFT}+\mathrm{dynamical}$ mean-field theory methods we examine the effects of electron-electron interactions on normal state electronic structure, Fermi surface, magnetic correlations recently discovered double-layer perovskite superconductor ${\mathrm{La}}_{3}{\mathrm{Ni}}_{2}{\mathrm{O}}_{7}$ under pressure. Our results suggest formation a negative charge transfer mixed-valence with Ni valence close to $1.75+$. We find remarkable orbital-selective renormalization $3d$ bands, ${m}^{*}/m\ensuremath{\sim}3$ 2.3 for $3{z}^{2}\text{\ensuremath{-}}{r}^{2}$ ${x}^{2}\text{\ensuremath{-}}{y}^{2}$ orbitals, respectively, in agreement experimental estimates. $k$-dependent spectral functions surfaces show significant incoherence states, implying proximity states orbital-dependent localization. Based our analysis static susceptibility, propose possible spin (or bond) density wave stripe high-pressure ${\mathrm{La}}_{3}{\mathrm{Ni}}_{2}{\mathrm{O}}_{7}$.

Language: Английский

Citations

80
Superexchange and charge transfer in the nickelate superconductor La3Ni2O7 under pressure DOI
Wéi Wú, Zhihui Luo, Dao‐Xin Yao

et al.

Science China Physics Mechanics and Astronomy, Journal Year: 2024, Volume and Issue: 67(11)

Published: March 26, 2024

Language: Английский

Citations

65
Optimizing Superconductivity: From Cuprates via Nickelates to Palladates DOI
Motoharu Kitatani, Liang Si, Paul Worm

et al.

Physical Review Letters, Journal Year: 2023, Volume and Issue: 130(16)

Published: April 20, 2023

Motivated by cuprate and nickelate superconductors, we perform a comprehensive study of the superconducting instability in single-band Hubbard model. We calculate spectrum transition temperature T_{c} as function filling Coulomb interaction for range hopping parameters, using dynamical vertex approximation. find sweet spot high to be at intermediate coupling, moderate Fermi surface warping, low hole doping. Combining these results with first principles calculations, neither nickelates nor cuprates are close this optimum within description. Instead, identify some palladates, notably RbSr_{2}PdO_{3} A_{2}^{'}PdO_{2}Cl_{2} (A^{'}=Ba_{0.5}La_{0.5}), virtually optimal, while others, such NdPdO_{2}, too weakly correlated.

Language: Английский

Citations

30
Unconventional superconductivity without doping in infinite-layer nickelates under pressure DOI Creative Commons
Simone Di Cataldo, Paul Worm, Jan M. Tomczak

et al.

Nature Communications, Journal Year: 2024, Volume and Issue: 15(1)

Published: May 10, 2024

Abstract High-temperature unconventional superconductivity quite generically emerges from doping a strongly correlated parent compound, often (close to) an antiferromagnetic insulator. The recently developed dynamical vertex approximation is state-of-the-art technique that has quantitatively predicted the superconducting dome of nickelates. Here, we apply it to study effect pressure in infinite-layer nickelate Sr x Pr 1− NiO 2 . We reproduce increase critical temperature ( T c ) under found experiment up 12 GPa. According our results, can be further increased with higher pressures. Even without Sr-doping PrNiO , will become high-temperature superconductor thanks enhanced self-doping Ni $${d}_{{x}^{2}-{y}^{2}}$$ d x 2 − y orbital pressure. With maximal 100 K around GPa, superconductors reach best cuprates.

Language: Английский

Citations

12
Electronic structure of Ruddlesden-Popper nickelates: Strain to mimic the effects of pressure DOI
Yi‐Feng Zhao, Antía S. Botana

Physical review. B./Physical review. B, Journal Year: 2025, Volume and Issue: 111(11)

Published: March 25, 2025

Language: Английский

Citations

1
Electronic correlations and superconducting instability in La$_3$Ni$_2$O$_7$ under high pressure DOI Creative Commons
Frank Lechermann, Jannik Gondolf, Steffen Bötzel

et al.

arXiv (Cornell University), Journal Year: 2023, Volume and Issue: unknown

Published: Jan. 1, 2023

Motivated by the report of superconductivity in bilayer La$_3$Ni$_2$O$_7$ at high pressure, we examine interacting electrons this system. First-principles many-body theory is utilized to study normal-state electronic properties. Below 100\,K, a multi-orbital non-Fermi liquid state resulting from loss Ni-ligand coherence within flat-band dominated low-energy landscape uncovered. The incoherent low-temperature Fermi surface displays strong mixing between Ni-$d_{z^2}$ and Ni-$d_{x^2-y^2}$ orbital character. In model-Hamiltonian picture, spin fluctuations originating mostly give rise tendencies towards superconducting instability with $B_{1g}$ or $B_{2g}$ order parameter. dramatic enhancement $T_{\rm c}$ pressurized due stronger correlations compared those infinite-layer nickelates.

Language: Английский

Citations

19
Charge Transfer and Zhang-Rice Singlet Bands in the Nickelate Superconductor $\mathrm{La_3Ni_2O_7}$ under Pressure DOI Creative Commons
Wéi Wú, Zhihui Luo, Dao‐Xin Yao

et al.

arXiv (Cornell University), Journal Year: 2023, Volume and Issue: unknown

Published: Jan. 1, 2023

Recently, a bulk nickelate superconductor $\mathrm{La_3Ni_2O_7}$ is discovered at pressures with remarkable high transition temperature $T_c \sim 80K$. Here, we study Hubbard model tight-binding parameters derived from \textit{ab initio} calculations of $\mathrm{La_3Ni_2O_7}$, by employing large scale determinant quantum Monte Carlo and cellular dynamical mean-field theory. Our result suggests that the superexchange couplings in this system are comparable to cuprates. The charge transfer insulator as hole concentration becomes four per site $U$. Upon doping, two low-energy spin-singlet bands emerge exhibiting distinct correlation properties: while one composed out-of-plane Ni-$d_{3z^2-r^2}$ O-$p_z$ orbitals demonstrates strong antiferromagnetic correlations narrow effective bandwidth, in-plane singlet band consisting Ni-$d_{x^2-y^2}$ O-$p_x / p_y$ general more itinerant. Over broad range doped holes occupy primarily $d_{x^2-y^2}$ $p_x orbitals, whereas $d_{3z^2-r^2}$ $p_z$ retain underdoped. We propose an $ t-J$ capture relevant physics discuss implications our for comprehending superconductivity.

Language: Английский

Citations

16