First-principles calculations for point defects in solids
- Author(s)
- Christoph Freysoldt, Blazej Grabowski, Tilmann Hickel, Joerg Neugebauer, Georg Kresse, Anderson Janotti, Chris G. Van de Walle
- Abstract
Point defects and impurities strongly affect the physical properties of materials and have a decisive impact on their performance in applications. First-principles calculations have emerged as a powerful approach that complements experiments and can serve as a predictive tool in the identification and characterization of defects. The theoretical modeling of point defects in crystalline materials by means of electronic-structure calculations, with an emphasis on approaches based on density functional theory (DFT), is reviewed. A general thermodynamic formalism is laid down to investigate the physical properties of point defects independent of the materials class (semiconductors, insulators, and metals), indicating how the relevant thermodynamic quantities, such as formation energy, entropy, and excess volume, can be obtained from electronic structure calculations. Practical aspects such as the supercell approach and efficient strategies to extrapolate to the isolated-defect or dilute limit are discussed. Recent advances in tractable approximations to the exchange-correlation functional (DFT + U, hybrid functionals) and approaches beyond DFT are highlighted. These advances have largely removed the long-standing uncertainty of defect formation energies in semiconductors and insulators due to the failure of standard DFT to reproduce band gaps. Two case studies illustrate how such calculations provide new insight into the physics and role of point defects in real materials.
- Organisation(s)
- Computational Materials Physics
- External organisation(s)
- Max-Planck-Institut für Eisenforschung, Technische Universität Wien, University of California, Santa Barbara
- Journal
- Reviews of Modern Physics
- Volume
- 86
- Pages
- 253-305
- No. of pages
- 53
- ISSN
- 0034-6861
- DOI
- https://doi.org/10.1103/RevModPhys.86.253
- Publication date
- 03-2014
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103025 Quantum mechanics, 103036 Theoretical physics, 103015 Condensed matter, 103009 Solid state physics
- Keywords
- ASJC Scopus subject areas
- Physics and Astronomy(all)
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/firstprinciples-calculations-for-point-defects-in-solids(ea39e642-12bd-4861-a562-c35f975c9e3c).html