Vanadium pentoxide (V2O5): a van der Waals density functional study
Artikel i vetenskaplig tidskrift, 2011

The past few years have brought renewed focus on the physics behind the class of materials characterized by long-range interactions and wide regions of low electron density, sparse matter. There is now much work on developing the appropriate algorithms and codes able to correctly describe this class of materials within a parameter-free quantum physical description. In particular, van der Waals (vdW) forces play a major role in building up material cohesion in sparse matter. This work presents an application to the vanadium pentoxide (V2O5) bulk structure of two versions of the vdW-DF method, a first-principles procedure for the inclusion of vdW interactions in the context of density functional theory (DFT). In addition to showing improvement compared to traditional semilocal calculations of DFT, we discuss the choice of various exchange functionals and point out issues that may arise when treating systems with large amounts of vacuum.

Författare

Elisa Londero

Chalmers, Mikroteknologi och nanovetenskap (MC2), Kvantkomponentfysik

Elsebeth Schröder

Chalmers, Mikroteknologi och nanovetenskap (MC2), Kvantkomponentfysik

Computer Physics Communications

0010-4655 (ISSN)

Vol. 182 1805-1809

Styrkeområden

Nanovetenskap och nanoteknik

Materialvetenskap

Fundament

Grundläggande vetenskaper

Ämneskategorier

Den kondenserade materiens fysik

DOI

10.1016/j.cpc.2010.12.036