Finite-size corrections of defect energy levels involving ionic polarization
Journal article, 2020

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 the formation energies of structurally relaxed defects.

Author

Stefano Falletta

Swiss Federal Institute of Technology in Lausanne (EPFL)

Julia Wiktor

Chalmers, Physics, Condensed Matter and Materials Theory

Alfredo Pasquarello

Swiss Federal Institute of Technology in Lausanne (EPFL)

PHYSICAL REVIEW B

2469-9950 (ISSN) 2469-9969 (eISSN)

Vol. 102 4 041115

Subject Categories

Atom and Molecular Physics and Optics

Theoretical Chemistry

Condensed Matter Physics

DOI

10.1103/PhysRevB.102.041115

More information

Latest update

10/8/2020