A. Chakrabarti et al., Geometric and electronic structure of vanadium pentoxide: A density functional bulk and surface study, PHYS REV B, 59(16), 1999, pp. 10583-10590
Density-functional theory (DFT) studies are performed to examine geometric
and electronic properties of orthorhombic bulk V2O5 as well as of its (010)
oriented surface. Electronic states, total energies, as well as atom force
s (used to obtain equilibrium geometries) are computed with the ab initio f
ull-potential linear augmented plane wave method. The V2O5(010) surface is
modeled by periodic single layers in a repeated slab geometry, which is jus
tified by the weak electronic interlayer coupling found in the bulk calcula
tions. The electronic structure of the V2O5(010) single-layer slabs, repres
ented by their valence densities of states (DOS) and its atom contributions
, is compared with results of bulk V2O5 and with previous results obtained
by DFT surface cluster studies. The comparison yields good qualitative agre
ement between the different approaches, which confirms the local nature of
interatomic binding in V2O5. Further, the computed valence DOS is used to i
nterpret recent experimental results from photoemission on V2O5(010), which
suggests that differently coordinated oxygen sites at the surface can be i
dentified in the spectrum. Thus, V2O5(010) photoemission spectra may be use
d to monitor the participation of oxygen ions in respective surface reactio
ns. [S0163-1829(99)03616-4].