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Role of van der Waals bonding in the layered oxide V2O5: First-principles density-functional calculations

Elisa Londero (Institutionen för mikroteknologi och nanovetenskap, Kvantkomponentfysik ; Institutionen för teknisk fysik, Material- och ytteori) ; Elsebeth Schröder (Institutionen för mikroteknologi och nanovetenskap, Kvantkomponentfysik)
Physical Review B (1098-0121). Vol. 82 (2010), 5, p. 054116.
[Artikel, refereegranskad vetenskaplig]

Sparse matter is characterized by regions with low electron density and its understanding calls for methods to accurately calculate both the van der Waals (vdW) interactions and other bonding. Here we present a first-principles density-functional theory (DFT) study of a layered oxide (V2O5) bulk structure which shows charge voids in between the layers and we highlight the role of the vdW forces in building up material cohesion. The result of previous first-principles studies involving semilocal approximations to the exchange-correlation functional in DFT gave results in good agreement with experiments for the two in-plane lattice parameters of the unit cell but overestimated the parameter for the stacking direction. To recover the third parameter we include the nonlocal (dispersive) vdW interactions through the vdW-DF method [M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004)] testing also various choices of exchange forms. We find that the transferable first-principles vdW-DF calculations stabilizes the bulk structure. The vdW-DF method gives results in fairly good agreement with experiments for all three lattice parameters.



Denna post skapades 2010-09-03. Senast ändrad 2015-12-17.
CPL Pubid: 125638

 

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Institutioner (Chalmers)

Institutionen för mikroteknologi och nanovetenskap, Kvantkomponentfysik
Institutionen för teknisk fysik, Material- och ytteori (1900-2015)

Ämnesområden

Den kondenserade materiens fysik

Chalmers infrastruktur

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