Improved lattice constants, surface energies, and CO desorption energies from a semilocal density functional

Autor(en)

Jianwei Sun, Martijn Marsman, Adrienn Ruzsinszky, Georg Kresse, John P. Perdew

Abstrakt

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(en)

Computergestützte Materialphysik

Externe Organisation(en)

Tulane University

Journal

Physical Review B

Band

83

Anzahl der Seiten

4

ISSN

1098-0121

DOI

https://doi.org/10.1103/PhysRevB.83.121410

Publikationsdatum

2011

Peer-reviewed

Ja

ÖFOS 2012

103018 Materialphysik

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/44382c90-e46d-47cb-a6c9-cb86cb537d4e