Dependence of 
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 results on the construction of the correlated orbitals

Karp, Jonathan; Hampel, Alexander; Millis, Andrew J.

doi:10.1103/physrevb.103.195101

Cited by 38 publications

(35 citation statements)

References 76 publications

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“…The MLWF procedure does not converge well for NdNiO 2 at some dopings, so we use the SLWF method [31], selectively localizing only the Ni-d x 2 −y 2 Wannier function. While using SLWF instead of MLWF makes a substantial difference in the wide window [41], we do not expect it to be important here because the Ni-d x 2 −y 2 orbital does not mix significantly with the Nd orbitals. Indeed, for hole dopings of 0.075 and 0.1 holes per unit cell the MLWF method converges without issue and we find that DMFT calculations with the MLWF and SLWF models give the same results.…”

Section: Appendix A: Wannier Functionsmentioning

confidence: 97%

Superconductivity and Antiferromagnetism in NdNiO$_2$ and CaCuO$_2$: A Cluster DMFT Study

Karp,

Hampel,

Millis

2022

Preprint

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We perform a comparative 2 × 2 real space cluster DMFT study on minimal models for NdNiO2 and CaCuO2 obtained from downfolding DFT states, using a Nambu formalism that allows for both superconducting and antiferromagnetic order. We produce a phase diagram in temperature and doping. We find that for the nickelate, like the cuprate, the stoichiometric compound is antiferromagnetic. We find superconductivity in a doping range bounded, with a small coexistence region, by the onset of antiferromagnetism at low doping and with transition temperature becoming immeasurably small at high doping. Superconductivity emerges at around the same hole doping for both compounds, but requires a larger deviation from half filling for the nickelate. Both antiferromagnetic and superconducting order lead to a partial gapping of the d x 2 −y 2 Fermi surface sheet. Our similar results for the cuprate and nickelate suggest that nickelate superconductivity is cupratelike. We compare our results to the experimental phase diagram.

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Section: Appendix A: Wannier Functionsmentioning

confidence: 97%

Superconductivity and Antiferromagnetism in NdNiO$_2$ and CaCuO$_2$: A Cluster DMFT Study

Karp,

Hampel,

Millis

2022

Preprint

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“…From Ref. [44]. [108], this flat band interacts with the Mott-like state such as to increase coherency within the Ni-d x 2 −y 2 sector.…”

Section: Dmft Theory Of the Low Energy Physicsmentioning

confidence: 91%

“…While Wannier and projector methods had until recently been viewed as roughly equivalent methods of constructing the basis in which the dynamical mean field equations are formulated, and indeed in some cases the equivalence of projector and Wannierbased methods was demonstrated [47], Karp et al [44] found that results of the DFT + DMFT methodology can be sensitive to the choice of method used to construct the local orbitals of the downfolded model. We will review and discuss these results in Section 4.2.…”

Section: Comparisonmentioning

confidence: 99%

“…Petocchi et al [79] point out that the effect of this physics on the low energy properties is not clear. These questions are not theoretically settled because, as shown by Karp et al [44] the choice of method used to construct the local orbitals of the downfolded model affects the DMFT results for the nickelate. Table 1 compares the orbital occupancies and multiplet occurence probabilities (defined as weight of the different configurations in the many-body density matrix projected onto the Ni states) obtained with different methodologies.…”

Section: Dft + Dmft: Local Electronic Structurementioning

confidence: 99%

“…Theoretically a number of DFT + U, hybrid DFT and DFT + DMFT studies have studied magnetism of infinite layer nickelates [17,21,24,25,84,99,101,108,111] and reported a wide range of magnetic superexchange [17,18,23,66,76,77,99,112] from a small value of about 10 meV [23,99] to an intermediate value of about 30 meV [66] to a large value of about 80-100 meV [17,18,76,77,112]. DFT + DMFT studies have not examined the Ni 13 MLWF 2 U = 7, J = 0.7 290 7.6 [44] 13 SLWF 2 U = 7, J = 0.7 290 3.9 [117] 16 MLWF (Ni, Nd, O) 5 U avg = 6, J avg = 0.95 290 3 [44] Projectors −10 to 3 2 U = 7, J = 0.7 290 5.6 [108] Projectors −10 to 3 5 U avg = 10, J avg = 1 30 6.4 [108] Projectors −10 to 3 5 U avg = 10, J avg = 1 (SIC on O) 30 Mott insulating [44] Projectors −10 to 10 2 U = 7, J = 0.7 290 4.6 [27] Projectors −10 to 10 5 U avg = 7, J avg = 0.7 390 3.7 [16] Projectors −10 to 10 5 U avg = 5, J avg = 1 100 2.8 [101] Projectors −10 to 10 5 U avg = 5, J avg = 0.8 -2.4 [101] Projectors −10 to 10 5 U avg = 9, J avg = 0.8 -4.1 [15] Projectors −10 to 10 exchange coupling systematically. Further investigation of the magnetic properties within this method is likely to provide valuable insights.…”

Section: Magnetismmentioning

confidence: 99%

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Dynamical Mean Field Studies of Infinite Layer Nickelates: Physics Results and Methodological Implications

et al. 2022

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This article summarizes recent work on the many-body (beyond density functional theory) electronic structure of layered rare-earth nickelates, both in the context of the materials themselves and in comparison to the high-temperature superconducting (high-Tc) layered copper-oxide compounds. It aims to outline the current state of our understanding of layered nickelates and to show how the analysis of these fascinating materials can shed light on fundamental questions in modern electronic structure theory. A prime focus is determining how the interacting physics defined over a wide energy range can be estimated and “downfolded” into a low energy theory that would describe the relevant degrees of freedom on the ∼0.5 eV scale and that could be solved to determine superconducting and spin and charge density wave phase boundaries, temperature dependent resistivities, and dynamical susceptibilities.

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Review on Developments and Progress in Nickelate‐Based Heterostructure Composites and Superconducting Thin Films

Yang

Zhen-yu

et al. 2022

Adv Quantum Tech

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In the past decade, the rapid development of modern heterointerface growth and characterization techniques has stimulated great effort to research and design the extraordinary physical properties of transition metal heterostructure composite materials. Here, new physics originates from the rearrangement of orbital, charge, spin, and lattice and the resulting rebalancing of their mutual interactions. In this paper, recent experimental and theoretical progress in the design, preparation, characterization, and physical property measurement of LaNiO 3 -based heterostructure composites and the infinite-layer Ni 1+ nickelate superconducting thin films on (001) SrTiO 3 substrate is reviewed, mainly by the methods of various X-ray spectroscopy measurements, scanning transmission electron microscopy, and magneto-transport measurements. In these materials, the electronic structure and orbital occupation around the Fermi level are modified, enabling nickelate-based composite materials to exhibit new states of matter and physical phenomena, which are absent in the bulk constituents. Their confined structures, superconductivity, orbital polarization, charge transfer, electronic structures, magnetic properties, and X-ray spectroscopic analysis, are therefore highlighted, aiming at understanding unconventional superconducting mechanisms and designing new high-T c superconducting low-dimensional materials for device applications.

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Dependence of DFT+DMFT results on the construction of the correlated orbitals

Cited by 38 publications

References 76 publications

Superconductivity and Antiferromagnetism in NdNiO$_2$ and CaCuO$_2$: A Cluster DMFT Study

Superconductivity and Antiferromagnetism in NdNiO$_2$ and CaCuO$_2$: A Cluster DMFT Study

Dynamical Mean Field Studies of Infinite Layer Nickelates: Physics Results and Methodological Implications

Review on Developments and Progress in Nickelate‐Based Heterostructure Composites and Superconducting Thin Films

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