Role of van der Waals bonding in layered oxide: Bulk vanadium pentoxide - Condensed Matter > Materials ScienceReport as inadecuate




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Abstract: Sparse matter is characterized by regions with low electron density and itsunderstanding calls for methods to accurately calculate both the van der WaalsvdW interactions and other bonding. Here we present a first-principlesdensity functional theory DFT study of a layered oxide V2O5 bulk structurewhich shows charge voids in between the layers and we highlight the role of thevdW forces in building up material cohesion. The result of previousfirst-principles studies involving semilocal approximations to theexchange-correlation functional in DFT gave results in good agreement withexperiments for the two in-plane lattice parameters of the unit cell butoverestimated the parameter for the stacking direction. To recover the thirdparameter we include the nonlocal dispersive vdW interactions through thevdW-DF method Dion et al., Phys. Rev. Lett. 92, 246401 2004 testing alsovarious choices of exchange flavors. We find that the transferablefirst-principle vdW-DF calculations stabilizes the bulk structure. The vdW-DFmethod gives results in fairly good agreement with experiments for all threelattice parameters.



Author: Elisa Londero, Elsebeth Schroder

Source: https://arxiv.org/



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