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Vanadium pentoxide (V2O5): a van der Waals density functional study

Elisa Londero (Institutionen för mikroteknologi och nanovetenskap, Kvantkomponentfysik) ; Elsebeth Schröder (Institutionen för mikroteknologi och nanovetenskap, Kvantkomponentfysik)
Computer Physics Communications (0010-4655). Vol. 182 (2011), 9, p. 1805-1809 .
[Artikel, refereegranskad vetenskaplig]

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.

Preprint version available from arXiv:1007.3045v1 [cond-mat.mtrl-sci]

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Denna post skapades 2010-10-06. Senast ändrad 2015-12-17.
CPL Pubid: 127266


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