Periodic density functional study on structural and vibrational properties of vanadium oxide aggregates

Brázdová, Veronika; Ganduglia‐Pirovano, M. V.; Sauer, Joachim

doi:10.1103/physrevb.69.165420

Cited by 81 publications

(78 citation statements)

References 53 publications

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“…While several previous first-principles band structure studies have been performed [24][25][26][27] of this material in the local density approximation (LDA) or generalized gradient approximation (GGA), these methods suffer from underestimates of the band gap. We are aware of only one previous study of V 2 O 5 band structure at the GW level.…”

Section: Introductionmentioning

confidence: 99%

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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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Section: Introductionmentioning

confidence: 99%

“…We are aware of only one previous study of V 2 O 5 band structure at the GW level. 28 A few studies also considered monolayers or surfaces, 25,27 but no dramatic changes were found. For example the gap stayed indirect and modest changes in the band gap were found.…”

Section: Introductionmentioning

confidence: 99%

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

2015

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“…The calculations in the present study are performed using the optimized minimum energy structures while the previous calculations [51][52][53] were performed at experimental fixed volumes. 40,93 .…”

Section: Discussionmentioning

confidence: 99%

“…Moreover, V atom has strongly correlated d electrons in its valence shell that contribute in bonding 70 , which implies that the Hubbard onsite interaction (U) can play an important role in this compound. Earlier density functional theory calculations without the above interactions were performed for partially relaxed (at fixed volume) structure of V 2 O 5 keeping lattice parameters fixed to experimental values [51][52][53][71][72][73] . Other first principles calculations on V 2 O 5 highly overestimated the c-lattice parameters, and hence produced large discrepancies in physical properties 41, 51-53, 72, 74-79,17, 65 .…”

Section: B Role Of Van-der Walls and Hubbard Onsite Interaction Inv mentioning

confidence: 99%

“…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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Vibrational Spectroscopy of Minerals Through Ab Initio Methods

Pierre

Demichelis

Dovesi

2016

Molecular Modeling of Geochemical Reactions

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Periodic density functional study on structural and vibrational properties of vanadium oxide aggregates

Cited by 81 publications

References 53 publications

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

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

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

Vibrational Spectroscopy of Minerals Through Ab Initio Methods

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Periodic density functional study on structural and vibrational properties of vanadium oxide aggregates

Cited by 81 publications

References 53 publications

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

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

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

Vibrational Spectroscopy of Minerals Through Ab Initio Methods

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Product

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