Electronic properties of interfaces and defects from many-body perturbation theory: Recent developments and applications
(2011) Physica Status Solidi. B: Basic Research — Vol. 248, n° 2, p. 275-289 (2011)
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- Authors
- Abstract
- We review some recent developments in many-body perturbation theory (MBPT) calculations that have enabled the study of interfaces and defects. Starting from the theoretical basis of MBPT, Hedin’s equations are presented, leading to the GW and GWΓ approximations. We introduce the perturbative approach, that is the one most commonly used for obtaining quasiparticle (QP) energies. The practical strategy presented for dealing with the frequency dependence of the self-energy operator is based on either plasmon-pole models (PPM) or the contour deformation technique, with the latter being more accurate. We also discuss the extrapolar method for reducing the number of unoccupied states which need to be included explicitly in the calculations. The use of the PAW method in the framework of MBPT is also described. Finally, results which have been obtained using MBPT for band offsets at interfaces and for defects are presented, with emphasis on the main difficulties and caveats.
- Affiliations
University of Jordan, Amman 11942, Jordan Department of Physics University of Coimbra, Rua Larga, 3004-516 Coimbra, Portugal Centre for Computational Physics and Physics Department CEA, 91191 Gif-sur-Yvette, France DEN, Service de Recherches de Métallurgie Physique University of California, Santa Barbara, California 93106-5050, USA Department of Materials
Citations
Giantomassi, M., Stankovski, M., Shaltaf, R., Gruning, M., Bruneval, F., Rinke, P., & Rignanese, G.-M. (2011). Electronic properties of interfaces and defects from many-body perturbation theory: Recent developments and applications. Physica Status Solidi. B: Basic Research, 248(2), 275-289. https://doi.org/10.1002/pssb.201046094 (Original work published 2011)