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research article

High-throughput determination of Hubbard U and Hund J values for transition metal oxides via the linear response formalism

Moore, Guy C.
•
Horton, Matthew K.
•
Linscott, Edward Baxter  
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January 29, 2024
Physical Review Materials

DFT+U provides a convenient, cost-effective correction for the self -interaction error (SIE) that arises when describing correlated electronic states using conventional approximate density functional theory (DFT). The success of a DFT+U(+J) calculation hinges on the accurate determination of its Hubbard U and Hund J parameters, and the linear response (LR) methodology has proven to be computationally effective and accurate for calculating these parameters. This study provides a high -throughput computational analysis of the U and J values for transition metal d -electron states in a representative set of over 1000 magnetic transition metal oxides (TMOs), providing a frame of reference for researchers who use DFT+U to study transition metal oxides. In order to perform this high -throughput study, an ATOMATE workflow is developed for calculating U and J values automatically on massively parallel supercomputing architectures. To demonstrate an application of this workflow, the spin -canting magnetic structure and unit cell parameters of the multiferroic olivine LiNiPO4 are calculated using the computed Hubbard U and Hund J values for Ni-d and O -p states, and are compared with experiment. Both the Ni-d U and J corrections have a strong effect on the Ni-moment canting angle. Additionally, including a O -p U value results in a significantly improved agreement between the computed lattice parameters and experiment.

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Type
research article
DOI
10.1103/PhysRevMaterials.8.014409
Web of Science ID

WOS:001157083000004

Author(s)
Moore, Guy C.
Horton, Matthew K.
Linscott, Edward Baxter  
Ganose, Alexander M.
Siron, Martin
O'Regan, David D.
Persson, Kristin A.
Date Issued

2024-01-29

Publisher

Amer Physical Soc

Published in
Physical Review Materials
Volume

8

Issue

1

Article Number

014409

Subjects

Technology

•

Density-Functional Theory

•

Electronic-Structure

•

Approximation

•

Hardness

•

Spectra

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
THEOS  
FunderGrant Number

Department of Energy Computational Science Graduate Fellowship (DOE CSGF)

DE-SC0020347

Swiss National Science Foundation (SNSF)

200021-179138

Science Foundation Ireland (SFI)

19/EPSRC/3605

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Available on Infoscience
February 23, 2024
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/205501
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