Geometric and electronic structure effects in polarized V<i>K</i>-edge absorption near-edge structure spectra of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">V</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">O</mml:mi></mml:mrow><mml:mrow><mml:mn>5</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>

Šipr, O.; Šimůneḱ, A.; Bocharov, S.; Kirchner, Th.; Dräger, G.

doi:10.1103/physrevb.60.14115

Cited by 70 publications

(66 citation statements)

References 45 publications

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“…3 2 Ϫr 2͒ which form the basis of the irreducible representations of the local subgroup of vanadium and oxygen sites, are also shown. For simplicity the partial DOS of the O 2p z states as well as the V 3d yz partial DOS, whose shape is very similar to that of V 3d xz , are not shown.…”

Section: B Partial Densities Of Statesmentioning

confidence: 96%

See 1 more Smart Citation

Valence-band excitations inV2O5

et al. 2000

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Valence band excitations in V2O5Atzkern, S.; Borisenko, S.V.; Knupfer, M.; Golden, M.S.; Fink, J.; Yaresko, A.N.; Antonov, V.N.; Klemm, M.; Horn, S. General rightsIt is not permitted to download or to forward/distribute the text or part of it without the consent of the author(s) and/or copyright holder(s), other than for strictly personal, individual use, unless the work is under an open content license (like Creative Commons). Disclaimer/Complaints regulationsIf you believe that digital publication of certain material infringes any of your rights or (privacy) interests, please let the Library know, stating your reasons. In case of a legitimate complaint, the Library will make the material inaccessible and/or remove it from the website. Please Ask the Library: http://uba.uva.nl/en/contact, or a letter to: Library of the University of Amsterdam, Secretariat, Singel 425, 1012 WP Amsterdam, The Netherlands. You will be contacted as soon as possible. We present a joint theoretical and experimental investigation of the electronic and optical properties of vanadium pentoxide. Electron energy-loss spectroscopy in transmission was employed to measure the momentum-dependent loss function. This in turn was used to derive the optical conductivity, which is compared to the results of band-structure calculations. A good qualitative and quantitative agreement between the theoretical and the experimental optical conductivity was observed. The experimentally observed anisotropy of the optical properties of V 2 O 5 could be understood in the light of an analysis of the theoretical data involving the decomposition of the calculated optical conductivity into contributions from transitions into selected energy regions of the conduction band. In addition, based upon a tight binding fit to the band structure, values are given for the effective V 3d xy -O 2p hopping terms and are compared to the corresponding values for ␣Ј-NaV 2 O 5 .

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Section: B Partial Densities Of Statesmentioning

confidence: 96%

“…1 In the binary vanadate V 2 O 5 with the formal electronic d 0 configuration there is no evidence for a MIT. 2 However, its applications as, e.g., a gas sensor, a catalyst, or the cathode material in rechargeable lithium batteries makes this compound interesting ͑see for instance Refs. 3-5͒.…”

Section: Introductionmentioning

confidence: 99%

Valence-band excitations inV2O5

et al. 2000

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“…compared experimental and theoretical polarised V K-edge spectra of V 2 O 5 [16]. They found that the presence of the nearest vanadyl oxygen atom is significant for the shape of the distinct pre-peak and that both the short bond length and deviations from inversion symmetry are crucial.…”

Section: Introductionmentioning

confidence: 99%

Influence of the geometric structure on the V L3 near edge X-ray absorption fine structure from vanadium phosphorus oxide catalysts

Hävecker

Knop‐Gericke

Mayer

et al. 2002

Journal of Electron Spectroscopy and Related Phenomena

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We present the V L3 near edge X-ray absorption fine structure (NEXAFS) of a vanadium phosphorus oxide (VPO) catalyst. The spe ctrum is related to the V3d-O2p hybridised unoccupied states. The overall peak position at the V L3-absorption edge is determined by the formal oxidation state of the absorbing vanadium atom. Details of the absorption fine structure are influenced by the geometric structure of the compound. Empirically we found a linear relationship between the energy position of several absorption resonances and the V -O bond length of the participating atoms. This allows to identify the contribution of specific V-O bonds to the near edge X-ray absorption fine structure. The bond length / resonance position relationship will be discussed under consideration of relations between geometric structure and NEXAFS features observed in X-ray absorption experiments and theory.

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“…A general feature shared by all nanostructured oxide materials with size typically below 10-15 nm is that they display broader CRs with respect to well-crystallized references. 19,21,24,25,26,31,33,39 This can be observed in the inset of Figure 6.1; the derivative spectra give evidence of a larger overlap between CRs. The reason for this can be understood in terms of the f-rule.…”

Section: Xanesmentioning

confidence: 87%