Lattice constants and cohesive energies of alkali, alkaline-earth, and transition metals: Random phase approximation and density functional theory results
- Author(s)
- Laurids Schimka, Rene Gaudoin, Jiri Klimes, Martijn Marsman, Georg Kresse
- Abstract
We present lattice constants and cohesive energies of alkali, alkaline earth, and transition metals using the correlation energy evaluated within the adiabatic-connection fluctuation-dissipation (ACFD) framework in the random phase approximation (RPA) and compare our findings to results obtained with the meta-GGA functional revTPSS and the gradient corrected PBE (Perdew-Burke-Ernzerhof) functional and the PBEsol functional (PBE reparametrized for solids), as well as a van der Waals (vdW) corrected functional optB88-vdW. Generally, the RPA reduces the mean absolute error in the lattice constants by about a factor 2 compared to the other functionals. Atomization energies are also on par with the PBE functional, and about a factor 2 better than with the other functionals. The study confirms that the RPA describes all bonding situations equally well including van der Waals, covalent, and metallic bonding.
- Organisation(s)
- Computational Materials Physics
- Journal
- Physical Review B
- Volume
- 87
- No. of pages
- 8
- ISSN
- 1098-0121
- DOI
- https://doi.org/10.1103/PhysRevB.87.214102
- Publication date
- 06-2013
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103009 Solid state physics, 103015 Condensed matter, 103025 Quantum mechanics, 103036 Theoretical physics
- Keywords
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/225f2580-49f2-4fa5-84e4-ed2291ded1f8