Stefano Falletta^1*, Julia Wiktor^2*, Alfredo Pasquarello^1*

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

2 Department of Physics, Chalmers University of Technology, SE-412 96 Gothenburg, Sweden

* Corresponding authors emails: stefano.falletta@epfl.ch, julia.wiktor@chalmers.se, alfredo.pasquarello@epfl.ch

DOI10.24435/materialscloud:9p-g7 [version v1]

Publication date: Jul 07, 2020

How to cite this record

Stefano Falletta, Julia Wiktor, Alfredo Pasquarello, Finite-size corrections of defect energy levels involving ionic polarization, Materials Cloud Archive 2020.70 (2020), https://doi.org/10.24435/materialscloud:9p-g7

Description

We develop a scheme for finite-size corrections of vertical transition energies and single-particle energy levels involving defect states with built-in ionic polarization in supercell calculations.The method accounts on an equal footing for the screening of the electrons and of the ionic polarization charge arising from the lattice distortions. We demonstrate the accuracy of our corrections for various defects in MgO and in water by comparing with the dilute limit achieved through the scaling of the system size. The general validity of our formulation is also confirmed through a sum rule that connects vertical transition energies with formation energies of structurally relaxed defects.

Materials Cloud sections using this data

Files

File name	Size	Description
README.txt MD5md5:252e32a858b158e325d3be0dc89b301e	358 Bytes	README file containing a description of all files in this record.
atomic_coordinates.zip MD5md5:64d845d96ad287b312073f1b5336a952	162.8 KiB	Atomic coordinates of MgO (pristine, hole polaron, oxygen vacancy) and water
code.zip MD5md5:9ded8c8dbec2ca7d3c9a54fb2dfc2223	28.1 MiB	Python script for the calculation of finite-size corrections
input_files.zip MD5md5:fba74992bae7500caf9fa8a5cee5278a	14.3 KiB	Input files for electronic optimization, structural optimization, calculation of dielectric constants in MgO

License

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Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Keywords

Defects Density functional calculations Dielectric properties Electric polarization Electronic structure of atoms & molecules First-principles calculations Optical absorption spectroscopy Polarons Vacancies MARVEL/DD4