Evolution of the spectral weight in the Mott-Hubbard series<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>SrVO</mml:mtext></mml:mrow><mml:mn>3</mml:mn></mml:msub><mml:msub><mml:mrow><mml:mtext>-CaVO</mml:mtext></mml:mrow><mml:mn>3</mml:mn></mml:msub><mml:msub><mml:mrow><mml:mtext>-LaVO</mml:mtext></mml:mrow><mml:mn>3</mml:mn></mml:msub><mml:msub><mml:mrow><mml:mtext>-YVO</mml:mtext></mml:mrow><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:m

Mossanek, R. J. O.; Abbate, M.; Yoshida, T.; Fujimori, A.; Yoshida, Yoshiyuki; Shirakawa, Naoki; Eisaki, H.; Kohno, Shunsuke; Vicentin, Flávio C.

doi:10.1103/physrevb.78.075103

Cited by 43 publications

(33 citation statements)

References 34 publications

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“…1, and are in good agreement with previous reports at 1.8 keV. 11 The two compounds exhibit essentially identical core level spectra. The V 2p 3/2 level exhibits two structures, originating from the ligand-screened and coherently-screened final states of the photoemission process, and the 2p 3/2 charge-transfer satellite is observed as a shoulder to the O 1s peak.…”

Section: Methodssupporting

confidence: 82%

“…2 Sr x Ca 1−x VO 3 are prototypical strongly-correlated perovskites, with similar spectral weight in both the incoherent (strongly correlated) Hubbard subbands and the coherent (one electron-like) quasiparticle states. Although the spectral function of these materials has been well studied experimentally [3][4][5][6][7][8][9][10][11][12] and theoretically, [13][14][15][16][17] there is not a well established consensus on the form of the surface and bulk components, or as the Sr content (x) is varied. Both endmembers are correlated metals * Present address: Department of Physics, IISER Bhopal, MP-462023, India and have been reported to exhibit metal-insulator transitions in ultrathin films due to a reduction in the dimensionality and corresponding narrowing of the V 3d bandwidth.…”

Section: Introductionmentioning

confidence: 99%

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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: Methodssupporting

confidence: 82%

Section: Introductionmentioning

confidence: 99%

Enhanced electron correlations at theSrxCa1−xVO3surface

et al. 2015

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“…As the experimental results for carefully grown samples from different probing techniques fit the final-state effect better (see also Refs. [37,38]), we believe the final-state effect is also the dominant one in the transition metal oxides. Taking U dc to be 10 eV, we summarize the origin of the multi-peak structure in XPS for the materials mentioned above in Table I.…”

Section: E Relative Importance Of the Initial-state And Final-state mentioning

confidence: 99%

Final-state effect on x-ray photoelectron spectrum of nominallyd1andn-dopedd0transition-metal oxides

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%

“…The dynamic mean field theory (DMFT) also finds a band gap in both the AFI and PI phases. [19][20][21][22][23] The aim of GW and DMFT is to give the best description of the electronic structure of a few (embedded) atoms. However, both GW and DMFT require a previous local density calculation to determine the equilibrium geometry.…”

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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Evolution of the spectral weight in the Mott-Hubbard seriesSrVO3-CaVO3-LaVO3-YVO3

Cited by 43 publications

References 34 publications

Enhanced electron correlations at theSrxCa1−xVO3surface

Enhanced electron correlations at theSrxCa1−xVO3surface

Final-state effect on x-ray photoelectron spectrum of nominallyd1andn-dopedd0transition-metal oxides

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

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