Improved lattice constants, surface energies, and CO desorption energies from a semilocal density functional
- Author(s)
- Jianwei Sun, Martijn Marsman, Adrienn Ruzsinszky, Georg Kresse, John P. Perdew
- Abstract
Using the revised Tao-Perdew-Staroverov-Scuseria (revTPSS) metageneralized gradient approximation, a computationally efficient semilocal functional, we studied the desorption energies of the molecule CO on the (111) surfaces of transition metals as well as the surface energies and lattice constants of the underlying transition metals. Due to its ability to distinguish single-orbital regions from regions of high orbital overlap, revTPSS improves all three properties over the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation. No generalized gradient approximation matches this performance, which has been regarded as unreachable by semilocal approximations.
- Organisation(s)
- Computational Materials Physics
- External organisation(s)
- Tulane University
- Journal
- Physical Review B
- Volume
- 83
- No. of pages
- 4
- ISSN
- 1098-0121
- DOI
- https://doi.org/10.1103/PhysRevB.83.121410
- Publication date
- 2011
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103018 Materials physics
- Portal url
- https://ucris.univie.ac.at/portal/en/publications/improved-lattice-constants-surface-energies-and-co-desorption-energies-from-a-semilocal-density-functional(44382c90-e46d-47cb-a6c9-cb86cb537d4e).html