Dielectric properties and excitons for extended systems from hybrid functionals
- Author(s)
- Joachim Paier, Martijn Marsman, Georg Kresse
- Abstract
We have calculated static and dynamic response properties for several semiconducting and insulating solids using hybrid functionals, which admix a small fraction of nonlocal Fock exchange to an otherwise semilocal density functional. The calculated static and dynamic properties are clearly improved compared to conventional semilocal density functionals; in particular the oscillator strength at low energy excitations is well described.
- Organisation(s)
- Computational Materials Physics
- External organisation(s)
- Center for Computational Materials Science, CMS
- Journal
- Physical Review B
- Volume
- 78
- No. of pages
- 4
- ISSN
- 1098-0121
- DOI
- https://doi.org/10.1103/PhysRevB.78.121201
- Publication date
- 2008
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103015 Condensed matter
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/dielectric-properties-and-excitons-for-extended-systems-from-hybrid-functionals(3e730e03-5175-4e88-8cbe-a1cad013ad06).html