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Aucar Boidi, N.; Fernández García, H.; Nunez-Fernandez, Y.; Hallberg, K. |
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Title |
In-gap band in the one-dimensional two-orbital Kanamori-Hubbard model with interorbital Coulomb interaction |
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A1 Journal article |
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Year  |
2021 |
Publication |
Physical review research |
Abbreviated Journal |
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Volume |
3 |
Issue |
4 |
Pages |
043213 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp X-ray Imaging and Spectroscopy (AXIS) |
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Abstract |
We study the electronic spectral properties at zero temperature of the one-dimensional (1D) version of the degenerate two-orbital Kanamori-Hubbard model, one of the well-established frameworks to study transition metal compounds, using state-of-the-art numerical techniques based on the density matrix renormalization group. While the system is Mott insulating for the half-filled case, as expected for an interacting 1D system, we find interesting and rich structures in the single-particle density of states (DOS) for the hole-doped system. In particular, we find the existence of in-gap states which are pulled down to lower energies from the upper Hubbard band with increasing the interorbital Coulomb interaction V. We analyze the composition of the DOS by projecting it onto different local excitations, and we observe that for large dopings these in-gap excitations are formed mainly by interorbital holon-doublon (HD) states and their energies follow approximately the HD states in the atomic limit. We observe that the Hund interaction J increases the width of the in-gap band, as expected from the two-particle fluctuations in the Hamiltonian. The observation of a finite density of states within the gap between the Hubbard bands for this extended 1D model indicates that these systems present a rich excitation spectra which could help us understand the microscopic physics behind multiorbital compounds. |
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Wos |
000736651500002 |
Publication Date |
2021-12-23 |
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UA library record; WoS full record; WoS citing articles |
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OpenAccess |
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Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:184836 |
Serial |
8073 |
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Author |
Leus, K.; Concepcion, P.; Vandichel, M.; Meledina, M.; Grirrane, A.; Esquivel, D.; Turner, S.; Poelman, D.; Waroquier, M.; Van Speybroeck, V.; Van Tendeloo, G.; García, H.; Van Der Voort, P.; |
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Title |
Au@UiO-66 : a base free oxidation catalyst |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
RSC advances |
Abbreviated Journal |
Rsc Adv |
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Volume |
5 |
Issue |
5 |
Pages |
22334-22342 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
We present the in situ synthesis of Au nanoparticles within the Zr based Metal Organic Framework, UiO-66. The resulting Au@UiO-66 materials were characterized by means of N-2 sorption, XRPD, UV-Vis, XRF, XPS and TEM analysis. The Au nanoparticles (NP) are homogeneously distributed along the UiO-66 host matrix when using NaBH4 or H-2 as reducing agents. The Au@UiO-66 materials were evaluated as catalysts in the oxidation of benzyl alcohol and benzyl amine employing O-2 as oxidant. The Au@MOF materials exhibit a very high selectivity towards the ketone (up to 100%). Regenerability and stability tests demonstrate that the Au@UiO-66 catalyst can be recycled with a negligible loss of Au species and no loss of crystallinity. In situ IR measurements of UiO-66 and Au@UiO-66-NaBH4, before and after treatment with alcohol, showed an increase in IR bands that can be assigned to a combination of physisorbed and chemisorbed alcohol species. This was confirmed by velocity power spectra obtained from the molecular dynamics simulations. Active peroxo and oxo species on Au could be visualized with Raman analysis. |
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Wos |
000350643700005 |
Publication Date |
2015-02-19 |
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ISSN |
2046-2069; |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.108 |
Times cited |
38 |
Open Access |
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Notes |
FWO; Hercules; 246791 COUNTATOMS; IAP-PAI |
Approved |
Most recent IF: 3.108; 2015 IF: 3.840 |
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Call Number |
c:irua:125431 |
Serial |
207 |
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