Lattice Vibrations of V<sub>2</sub>O<sub>5</sub>. Determination of TO and LO Frequencies from Infrared Reflection and Transmission

Clauws, Paul; Vénnik, J.

doi:10.1002/pssb.2220760232

Cited by 43 publications

(21 citation statements)

References 9 publications

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“…There exists a band gap in the phonon spectra from 110-120meV, which is also observed in previously reported IR and Raman measurements [46][47][48] negligibly small in these phonon modes. As interlayer spacing is found to be correctly reproduced by inclusion of the van der Waals and Hubbard interaction, the calculated energies of these modes are in good agreement with the experimental data.…”

Section: Phonon Spectra Of α-V 2 Osupporting

confidence: 84%

“…The zone-centre phonon spectrum of α-V 2 O 5 has been studied by spectroscopic experiments [44][45][46][47][48][49][50] and calculations based on density functional perturbation methods [51][52][53][54] . The calculated stretching modes frequencies in these studies are found to be either overestimated or underestimated depending upon the type of exchange correlation used.…”

Section: Introductionmentioning

confidence: 99%

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Anomalous lattice behavior of vanadium pentaoxide (V₂O₅): X-ray diffraction, inelastic neutron scattering and ab initio lattice dynamics

Singh

Gupta

Mishra

et al. 2017

Phys. Chem. Chem. Phys.

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We present the structural and dynamical studies of layered vanadium pentaoxide (V 2 O 5 ). The temperature dependent X-ray diffraction measurements reveal highly anisotropic and anomalous thermal expansion from 12 K to 853 K. The results do not show any evidence of structural phase transition or decomposition of α-V 2 O 5 , contrary to the previous transmission electron microscopy (TEM) and electron energy loss spectroscopy (EELS) experiments. The inelastic neutron scattering measurements performed up to 673 K corroborate the result of our X-ray diffraction measurements. The analysis of the experimental data is carried out using ab-initio lattice dynamics calculation. The important role of van der-Waals dispersion and Hubbard interactions on the structure and dynamics is revealed through the abinitio calculations. The calculated anisotropic thermal expansion behavior agrees well with temperature dependent X-ray diffraction. The mechanism of anisotropic thermal expansion and anisotropic linear compressibility is discussed in terms of calculated anisotropy in Grüneisen parameters and elastic coefficients. The calculated Gibbs free energy in various phases of V 2 O 5 is used to understand the high pressure and temperature phase diagram of the compound. Softening of elastic constant (C 66 ) with pressure suggests a possibility of shear mechanism for α to β phase transformation under pressure.

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Section: Phonon Spectra Of α-V 2 Osupporting

confidence: 84%

Section: Introductionmentioning

confidence: 99%

Anomalous lattice behavior of vanadium pentaoxide (V₂O₅): X-ray diffraction, inelastic neutron scattering and ab initio lattice dynamics

Singh

Gupta

Mishra

et al. 2017

Phys. Chem. Chem. Phys.

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“…Second, we find that the gap converges very slowly with L. As can be seen in Fig. 11 the QSGW gap- 45 e From refractive index at λ = 0.671 µm, Clauws et al 54 correction beyond LDA varies linearly as function of 1/L. The extrapolated gap for L → ∞ is as large as 7.66 eV with full QSGW .…”

Section: Monolayer Band Structure and Dielectric Constants In Qsgwmentioning

confidence: 51%

Quasiparticle self-consistentGWcalculations of the electronic band structure of bulk and monolayerV2O5

2015

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Quasiparticle self-consistent (QS) GW calculations are performed for bulk and monolayer V2O5. The orbital character of the bands and the bulk monolayer difference at the LDA level are discussed first. We find that the QSGW self-energy overestimates the gap by an unusually large amount. The main reason for this is identified to be the lattice polarization effect: the large LO-TO splittings in this polar material enhance the screening and reduce the screened Coulomb interaction affecting the gap. The effect is estimated to reduce the screened Coulomb interaction and hence the self-energy by a factor 0.38 (for bulk) and brings the calculated optical response functions in fairly good agreement with experiment. For monolayer V2O5, we find that the QSGW gap varies as 1/L with L the size of the spacing between the monolayers in a supercell. This results from the long-range nature of the self-energy Σ = iGW and the similar 1/L behavior of the dielectric screening.

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“…Included in the figure are also observed data for VvO and V-O͑-V͒ bonds of crystalline V 2 O 5 ͑solid circles͒. The observed IR frequencies ͑981/976 and 768 cm Ϫ1 , respectively͒ 41 and bond distances ͑1.58 and 1.78 Å, respectively͒ derived from the x-ray structure 42 fall on the same line. Hence, use may be made of the present data to derive structure information from IR or Raman spectra of vanadium oxide species supported, for example, on aluminum oxide and silicon dioxide.…”

Section: Discussionmentioning

confidence: 61%

Gas phase infrared spectroscopy of mono- and divanadium oxide cluster cations

Asmis

Meijer

Brümmer³

et al. 2004

The Journal of Chemical Physics

112

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The vibrational spectroscopy of the mono- and divanadium oxide cluster cations VO(1-3)+ and V2O(2-6)+ is studied in the region from 600 to 1600 wave numbers by infrared photodissociation of the corresponding cluster cation-helium atom complexes. The comparison of the experimental depletion spectra with the results of density functional calculations on bare vanadium oxide cluster cations allows for an unambiguous identification of the cluster geometry in most cases and, for VO(1-3)+ and V2O(5,6)+, also of the electronic ground state. A common structural motif of all the studied divanadium cluster cations is a four-membered V-O-V-O ring, with three characteristic absorption bands in the 550-900 wave number region. For the V-O-V and V=O stretch modes the relationship between vibrational frequencies and V-O bond distances follows the Badger rule.

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Lattice Vibrations of V₂O₅. Determination of TO and LO Frequencies from Infrared Reflection and Transmission

Cited by 43 publications

References 9 publications

Anomalous lattice behavior of vanadium pentaoxide (V₂O₅): X-ray diffraction, inelastic neutron scattering and ab initio lattice dynamics

Anomalous lattice behavior of vanadium pentaoxide (V₂O₅): X-ray diffraction, inelastic neutron scattering and ab initio lattice dynamics

Quasiparticle self-consistentGWcalculations of the electronic band structure of bulk and monolayerV2O5

Gas phase infrared spectroscopy of mono- and divanadium oxide cluster cations

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Lattice Vibrations of V2O5. Determination of TO and LO Frequencies from Infrared Reflection and Transmission

Cited by 43 publications

References 9 publications

Anomalous lattice behavior of vanadium pentaoxide (V2O5): X-ray diffraction, inelastic neutron scattering and ab initio lattice dynamics

Anomalous lattice behavior of vanadium pentaoxide (V2O5): X-ray diffraction, inelastic neutron scattering and ab initio lattice dynamics

Quasiparticle self-consistentGWcalculations of the electronic band structure of bulk and monolayerV2O5

Gas phase infrared spectroscopy of mono- and divanadium oxide cluster cations

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Product

Resources

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Lattice Vibrations of V₂O₅. Determination of TO and LO Frequencies from Infrared Reflection and Transmission

Anomalous lattice behavior of vanadium pentaoxide (V₂O₅): X-ray diffraction, inelastic neutron scattering and ab initio lattice dynamics

Anomalous lattice behavior of vanadium pentaoxide (V₂O₅): X-ray diffraction, inelastic neutron scattering and ab initio lattice dynamics