Exploring DFT+U parameter space with a Bayesian calibration assisted by Markov chain Monte Carlo sampling

DOI

Density-functional theory is widely used to predict the physical properties of materials. However, it usually fails for strongly correlated materials. A popular solution is to use the Hubbard corrections to treat strongly correlated electronic states. Unfortunately, the exact values of the Hubbard U and J parameters are initially unknown, and they can vary from one material to another. In this semi-empirical study, we explore the U and J parameter space of a group of iron-based compounds to simultaneously improve the prediction of physical properties (volume, magnetic moment, and bandgap). We used a Bayesian calibration assisted by Markov chain Monte Carlo sampling for three different exchange-correlation functionals (LDA, PBE, and PBEsol). We found that LDA requires the largest U correction. PBE has the smallest standard deviation and its U and J parameters are the most transferable to other iron-based compounds. Lastly, PBE predicts lattice parameters reasonably well without the Hubbard correction.

Identifier
DOI https://doi.org/10.24435/materialscloud:16-d6
Related Identifier https://arxiv.org/abs/2109.07617
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:7q-yw
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:1021
Provenance
Creator Tavadze, Pedram; Boucher, Reese; Avendaño-Franco, Guillermo; Kocan, Keenan X.; Singh, Sobhit; Dovale-Farelo, Viviana; Ibarra-Hernández, Wilfredo; Johnson, Matthew B; Mebane, David S.; Romero, Aldo H
Publisher Materials Cloud
Contributor Tavadze, Pedram; Boucher, Reese; Avendaño-Franco, Guillermo; Kocan, Keenan X.; Singh, Sobhit; Dovale-Farelo, Viviana; Ibarra-Hernández, Wilfredo; Johnson, Matthew B; Mebane, David S.; Romero, Aldo H
Publication Year 2021
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type info:eu-repo/semantics/other
Format text/markdown; text/plain; application/gzip
Discipline Materials Science and Engineering