Imperial College London
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Dr Alex Ganose

Faculty of Natural Sciences, Department of Chemistry

Lecturer in Chemistry
 
 
 
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Contact

 

a.ganose Website

 
 
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Location

 

301EMolecular Sciences Research HubWhite City Campus

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Summary

 

Publications

Citation

BibTex format

@article{Moore:2024:10.1103/PhysRevMaterials.8.014409,
author = {Moore, GC and Horton, MK and Linscott, E and Ganose, AM and Siron, M and O'Regan, DD and Persson, KA},
doi = {10.1103/PhysRevMaterials.8.014409},
journal = {Physical Review Materials},
title = {High-throughput determination of Hubbard U and Hund J values for transition metal oxides via the linear response formalism},
url = {http://dx.doi.org/10.1103/PhysRevMaterials.8.014409},
volume = {8},
year = {2024}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - 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-dU and J corrections have a strong effect on the Ni-moment canting angle. Additionally, including a O-pU value results in a significantly improved agreement between the computed lattice parameters and experiment.
AU  - Moore,GC
AU  - Horton,MK
AU  - Linscott,E
AU  - Ganose,AM
AU  - Siron,M
AU  - O'Regan,DD
AU  - Persson,KA
DO  - 10.1103/PhysRevMaterials.8.014409
PY  - 2024///
TI  - High-throughput determination of Hubbard U and Hund J values for transition metal oxides via the linear response formalism
T2  - Physical Review Materials
UR  - http://dx.doi.org/10.1103/PhysRevMaterials.8.014409
VL  - 8
ER  -
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