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Hubbard U through polaronic defect states

Stefano Falletta1*, Alfredo Pasquarello1*

1 Chaire de Simulation à l'Echelle Atomique (CSEA), Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland

* Corresponding authors emails: stefano.falletta@epfl.ch, alfredo.pasquarello@epfl.ch
DOI10.24435/materialscloud:g7-0z [version v1]

Publication date: Jan 06, 2023

How to cite this record

Stefano Falletta, Alfredo Pasquarello, Hubbard U through polaronic defect states, Materials Cloud Archive 2023.4 (2023), doi: 10.24435/materialscloud:g7-0z.


Since the preliminary work of Anisimov and co-workers, the Hubbard corrected DFT+U functional has been used for predicting properties of correlated materials by applying on-site effective Coulomb interactions to specific orbitals. However, the determination of the Hubbard U parameter has remained under intense discussion despite the multitude of approaches proposed. Here, we define a selection criterion based on the use of polaronic defect states for the enforcement of the piecewise linearity of the total energy upon electron occupation. A good agreement with results from piecewise-linear hybrid functionals is found for the electronic and structural properties of polarons, including the formation energies. The values of U determined in this way are found to give a robust description of the polaron energetics upon variation of the considered state. In particular, we also address a polaron hopping pathway, finding that the determined value of U leads to accurate energetics without requiring a configurational-dependent U. It is emphasized that the selection of U should be based on physical properties directly associated with the orbitals to which U is applied, rather than on more global properties such as band gaps and band widths. For comparison, we also determine U through a well-established linear-response scheme finding noticeably different values of U and consequently different formation energies. Possible origins of these discrepancies are discussed. As case studies, we consider the self-trapped electron in BiVO₄, the self-trapped hole in MgO, the Li-trapped hole in MgO, and the Al-trapped hole in 𝛼-SiO₂.

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Polarons density-functional theory DFT+U hybrid functionals self-interaction

Version history:

2023.4 (version v1) [This version] Jan 06, 2023 DOI10.24435/materialscloud:g7-0z