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Normal State of Nd1-xSrxNiO2 from Self-Consistent GW+EDMFT

Petocchi, Francesco ; Christiansson, Viktor ; Nilsson, Fredrik LU ; Aryasetiawan, Ferdi LU and Werner, Philipp (2020) In Physical Review X 10(4).
Abstract

Superconductivity with a remarkably high Tc has recently been observed in hole-doped NdNiO2, a material that shares similarities with the high-Tc cuprates. This discovery promises new insights into the mechanism of unconventional superconductivity, but at the modeling level, there are fundamental issues that need to be resolved. While it is generally agreed that the low-energy properties of cuprates can, to a large extent, be captured by a single-band model, there has been a controversy in the recent literature about the importance of a multiband description of the nickelates. Here, we use a multisite extension of the recently developed GW+EDMFT method, which is free of adjustable parameters, to self-consistently compute the interaction... (More)

Superconductivity with a remarkably high Tc has recently been observed in hole-doped NdNiO2, a material that shares similarities with the high-Tc cuprates. This discovery promises new insights into the mechanism of unconventional superconductivity, but at the modeling level, there are fundamental issues that need to be resolved. While it is generally agreed that the low-energy properties of cuprates can, to a large extent, be captured by a single-band model, there has been a controversy in the recent literature about the importance of a multiband description of the nickelates. Here, we use a multisite extension of the recently developed GW+EDMFT method, which is free of adjustable parameters, to self-consistently compute the interaction parameters and electronic structure of hole-doped NdNiO2. This full ab initio simulation demonstrates the importance of a multiorbital description, even for the undoped compound, and it produces results for the resistivity and Hall conductance in qualitative agreement with experiment.

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author
; ; ; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Physical Review X
volume
10
issue
4
article number
041047
publisher
American Physical Society
external identifiers
  • scopus:85097575778
ISSN
2160-3308
DOI
10.1103/PhysRevX.10.041047
language
English
LU publication?
yes
id
8397efeb-889d-45c8-a807-ae7415cf7209
date added to LUP
2022-04-01 16:00:19
date last changed
2022-04-24 23:57:34
@article{8397efeb-889d-45c8-a807-ae7415cf7209,
  abstract     = {{<p>Superconductivity with a remarkably high Tc has recently been observed in hole-doped NdNiO2, a material that shares similarities with the high-Tc cuprates. This discovery promises new insights into the mechanism of unconventional superconductivity, but at the modeling level, there are fundamental issues that need to be resolved. While it is generally agreed that the low-energy properties of cuprates can, to a large extent, be captured by a single-band model, there has been a controversy in the recent literature about the importance of a multiband description of the nickelates. Here, we use a multisite extension of the recently developed GW+EDMFT method, which is free of adjustable parameters, to self-consistently compute the interaction parameters and electronic structure of hole-doped NdNiO2. This full ab initio simulation demonstrates the importance of a multiorbital description, even for the undoped compound, and it produces results for the resistivity and Hall conductance in qualitative agreement with experiment.</p>}},
  author       = {{Petocchi, Francesco and Christiansson, Viktor and Nilsson, Fredrik and Aryasetiawan, Ferdi and Werner, Philipp}},
  issn         = {{2160-3308}},
  language     = {{eng}},
  month        = {{12}},
  number       = {{4}},
  publisher    = {{American Physical Society}},
  series       = {{Physical Review X}},
  title        = {{Normal State of Nd1-xSrxNiO2 from Self-Consistent GW+EDMFT}},
  url          = {{http://dx.doi.org/10.1103/PhysRevX.10.041047}},
  doi          = {{10.1103/PhysRevX.10.041047}},
  volume       = {{10}},
  year         = {{2020}},
}