Chemical bonding and many-body effects in site-specific x-ray photoelectron spectra of corundum<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mi mathvariant="normal">V</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math>

Woicik, J. C.; Yekutiel, Mivsam; Nelson, Erik J.; Jacobson, Neta-lee; Pfalzer, P.; Klemm, Matthias; Horn, S.; Kronik, Leeor

doi:10.1103/physrevb.76.165101

Cited by 20 publications

(15 citation statements)

References 40 publications

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“…Surprisingly, the relative O character is strongly suppressed, including the O 2s states, in contrast to other studies at similar energies (which do not attempt to optimize agreement between experiment and theory). 26,27 However, it is clear from Fig. 2(b) that the shape of the O 2s PDOS is incompatible with the data.…”

Section: Valence Band Electronic Structurementioning

confidence: 80%

Enhanced electron correlations at theSrxCa1−xVO3surface

et al. 2015

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We report hard x-ray photoemission spectroscopy measurements of the electronic structure of the prototypical correlated oxide SrxCa1−xVO3. By comparing spectra recorded at different excitation energies, we show that 2.2 keV photoelectrons contain a substantial surface component, whereas 4.2 keV photoelectrons originate essentially from the bulk of the sample. Bulk sensitive measurements of the O 2p valence band are found to be in good agreement with ab initio calculations of the electronic structure with some modest adjustments to the orbital-dependent photoionization cross-sections. The evolution of the O 2p electronic structure as a function of the Sr content is dominated by A-site hybridization. Near the Fermi level, the correlated V 3d Hubbard bands are found to evolve in both binding energy and spectral weight as a function of distance from the vacuum interface, revealing higher correlation at the surface than in the bulk.

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Section: Valence Band Electronic Structurementioning

confidence: 80%

Enhanced electron correlations at theSrxCa1−xVO3surface

et al. 2015

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“…[16][17][18][19][20][21][22][23][24][25][26] The simple local spin density approximation (LSDA) is known to be unable to give a band gap for the insulating phases of V 2 O 3 16 due to its inability to treat the localized d electrons correctly. On the other hand, the LSDA+U method can open up a gap for open-shell d electron systems, 17 but with the disadvantage that the on-site repulsion, U, is a variable.…”

Section: Introductionmentioning

confidence: 99%

Calculation of metallic and insulating phases of V2O3 by hybrid density functionals

Guo

Clark

Robertson

2014

The Journal of Chemical Physics

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Use policyThe full-text may be used and/or reproduced, and given to third parties in any format or medium, without prior permission or charge, for personal research or study, educational, or not-for-pro t purposes provided that:• a full bibliographic reference is made to the original source • a link is made to the metadata record in DRO • the full-text is not changed in any way The full-text must not be sold in any format or medium without the formal permission of the copyright holders.Please consult the full DRO policy for further details. The electronic structure of vanadium sesquioxide V 2 O 3 in its different phases has been calculated using the screened exchange hybrid density functional. The hybrid functional accurately reproduces the experimental electronic properties of all three phases, the paramagnetic metal (PM) phase, the anti-ferromagnetic insulating phase, and the Cr-doped paramagnetic insulating (PI) phase. We find that a fully relaxed supercell model of the Cr-doped PI phase based on the corundum structure has a monoclinic-like local strain around the substitutional Cr atoms. This is found to drive the PI-PM transition, consistent with a Peierls-Mott transition. The PI phase has a calculated band gap of 0.15 eV, in good agreement with experiment. © 2014 AIP Publishing LLC.

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“…At odd with this picture, cluster calculations on V 2 O 3 suggest that the observed evolution of the QP spectral weight as a function of the photon energy should not be solely due to a change in surface vs bulk sensitivity, but that the change in V 3d/O 2p cross section ratio upon changing photon energy may also play an important role, given the V 3d-O 2p hybridization [15,16]. Site specific PES experiments, together with density functional theory (DFT) calculations, investigated O-V hybridization: the theoretical analysis of the various contributions, together with fitted cross-sections and an approximate description of many body effects, could essentially reproduce the experimental spectrum taken at one specific photon energy (hv=2286 eV) [17].…”

mentioning

confidence: 99%

Valence-band electronic structure ofV2O3: Identification of V and O bands

Papalazarou¹,

Gatti²,

Marsi³

et al. 2009

Phys. Rev. B

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We present a comprehensive study of the photon energy dependence of the valence band photoemission yield in the prototype Mott-Hubbard oxide V 2 O 3 . The analysis of our experimental results, covering an extended photon energy range ͑20-6000 eV͒ and combined with GW calculations, allows us to identify the nature of the orbitals contributing to the total spectral weight at different binding energies, and in particular to locate the V 4s states at about 8 eV binding energy. From this comparative analysis, we conclude that the intensity of the quasiparticle photoemission peak, observed close to the Fermi level in the paramagnetic metallic phase upon increasing photon energy, does not have a significant correlation with the intensity variation in the O 2p and V 3d yield, thus, confirming that bulk sensitivity is an essential requirement for the detection of this coherent low-energy excitation.

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Chemical bonding and many-body effects in site-specific x-ray photoelectron spectra of corundumV2O3

Cited by 20 publications

References 40 publications

Enhanced electron correlations at theSrxCa1−xVO3surface

Enhanced electron correlations at theSrxCa1−xVO3surface

Calculation of metallic and insulating phases of V2O3 by hybrid density functionals

Valence-band electronic structure ofV2O3: Identification of V and O bands

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