A microscopic view on the Mott transition in chromium-doped V2O3

Lupi, S.; Baldassarre, Leonetta; Mansart, B.; Perucchi, A.; Barinov, A.; Dudin, Pavel; Papalazarou, E.; Rodolakis, Fanny; Rueff, Jean‐Pascal; Itié, Jean‐Paul; Ravy, S.; Nicoletti, D.; Postorino, P.; Hansmann, P.; Parragh, N.; Toschi, A.; Saha-Dasgupta, T.; Andersen, O. K.; Sangiovanni, Giorgio; Held, Karsten; Marsi, M.

doi:10.1038/ncomms1109

Cited by 150 publications

(141 citation statements)

References 36 publications

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“…A sharp peak in the valence band at −0.8 eV in the PM phase disappears and is replaced by several peaks from 0 to −1.5 eV, consistent with photoemission for the AFI phase. 6,12 A high resolution hard X-ray photoemission spectrum confirms that the valence band spectrum has many components 6 with two large peaks labeled A and B lying at −0.3 eV and −1.1 eV, respectively. Our DOS has two large peaks at −0.1 eV and −1.2 eV.…”

Section: Resultsmentioning

confidence: 85%

“…Early approaches used crystal field theory to account for the level splitting of the V 3d states, the orbital occupancies and the spin states. 3 Later, X-ray photoemission spectra (XPS), X-ray absorption spectra (XAS), and the optical response [4][5][6][7][8][9][10][11][12][13][14][15] were used to understand the changes of electronic structure across the transitions.…”

Section: Introductionmentioning

confidence: 99%

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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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Section: Resultsmentioning

confidence: 85%

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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“…Moreover it is known from experiment that the dopant atoms in V 2 O 3 are not homogeneously distributed in the crystal. 27 But modellings thereof ask for much larger supercells with different impurity configurations, which at present is beyond the scope of practicable DFT+DMFT (and would also be extremely expensive already on the LDA level). It is nonetheless expected that such advanced modellings would mainly amplify the effects that are described in this work.…”

Section: Summary and Discussionmentioning

confidence: 99%

Effect of chromium doping on the correlated electronic structure ofV2O3

Grieger

Lechermann

2014

Phys. Rev. B

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The archetypical strongly correlated Mott-phenomena compound V2O3 is known to show a paramagnetic metal-insulator transition driven by doping with chromium atoms and/or (negative) pressure. Via charge self-consistent density-functional theory+dynamical mean-field theory calculations we demonstrate that these two routes cannot be understood as equivalent. To this end, the explicit description of Cr-doped V2O3 by means of supercell calculations and the virtual crystal approximation is performed. Already the sole introduction of chromium's additional electron to the system is shown to modify the overall correlated electronic structure substantially. Correlation-induced charge transfers between Cr and the remaining V ions occur and the transition-metal orbital polarization is increased by the electron doping, in close agreement with experimental findings.

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“…Namely, in charge non-self-consistent calculations the a 1g -e π g crystal-field splitting of paramagnetic V 2 O 3 is found to be strongly enhanced [137][138][139][140][141]. This leads to a substantial redistribution of the charge density and thereby influences the lattice structure due to electron-lattice coupling.…”

Section: Methodological Developments: Total-energy Functional and A Fmentioning

confidence: 97%

LDA+DMFT approach to ordering phenomena and the structural stability of correlated materials

Kuneš

Leonov

Augustinský

et al. 2017

Eur. Phys. J. Spec. Top.

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Abstract. Materials with correlated electrons often respond very strongly to external or internal influences, leading to instabilities and states of matter with broken symmetry. This behavior can be studied theoretically either by evaluating the linear response characteristics, or by simulating the ordered phases of the materials under investigation. We developed the necessary tools within the dynamical mean-field theory (DMFT) to search for electronic instabilities in materials close to spin-state crossovers and to analyze the properties of the corresponding ordered states. This investigation, motivated by the physics of LaCoO 3, led to a discovery of condensation of spinful excitons in the two-orbital Hubbard model with a surprisingly rich phase diagram. The results are reviewed in the first part of the article. Electronic correlations can also be the driving force behind structural transformations of materials. To be able to investigate correlation-induced phase instabilities we developed and implemented a formalism for the computation of total energies and forces within a fully charge self-consistent combination of density functional theory and DMFT. Applications of this scheme to the study of structural instabilities of selected correlated electron materials such as Fe and FeSe are reviewed in the second part of the paper.

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A microscopic view on the Mott transition in chromium-doped V2O3

Cited by 150 publications

References 36 publications

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

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

Effect of chromium doping on the correlated electronic structure ofV2O3

LDA+DMFT approach to ordering phenomena and the structural stability of correlated materials

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