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Electronic structure of chromia aerogels from soft x-ray absorption spectroscopy
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10.1063/1.2749489
/content/aip/journal/jap/101/12/10.1063/1.2749489
http://aip.metastore.ingenta.com/content/aip/journal/jap/101/12/10.1063/1.2749489
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Figures

Image of FIG. 1.
FIG. 1.

High-resolution TEM images of (a) as-prepared and [(b) and (c)] annealed chromia aerogels. Images (a) and (b) are of the same magnification. A higher-magnification image (c) of a selected large crystallite illustrates excellent crystallinity of the nanoparticles forming the skeleton of annealed aerogels.

Image of FIG. 2.
FIG. 2.

(Color online) Total DOS of in bulk calculated with the DFT and methods, as indicated. The conduction band minimum is at zero energy.

Image of FIG. 3.
FIG. 3.

(Color online) Angular momentum resolved PDOS for Cr and O atoms in bulk calculated with the DFT and methods, as indicated. The conduction band minimum is at zero energy.

Image of FIG. 4.
FIG. 4.

(Color online) Top panel: O edge XANES spectra of (a) an as-synthesized aerogel, (b) an aerogel annealed at , (c) reference powder, (d) an single crystal, (e) full-density amorphized by heavy-ion bombardment, and (f) reference powder. Bottom panel: Angular momentum resolved unoccupied PDOS of character for O atoms in bulk calculated with the DFT and methods, as indicated. PDOS curves are aligned so that the conduction band minimum is at zero energy.

Image of FIG. 5.
FIG. 5.

(Color online) Top panel: Chromium edge XANES spectra of (a) an as-synthesized aerogel, (b) an aerogel annealed at , (c) reference powder, (d) an single crystal, (e) full-density amorphized by heavy-ion bombardment, and (f) reference powder. Middle panel: Crystal-field multiplet calculations for in octahedral crystal field . Bottom panel: Angular momentum resolved unoccupied PDOS of character for Cr atoms in bulk calculated with the DFT and methods, as indicated. PDOS curves are aligned so that the conduction band minimum is at zero energy.

Image of FIG. 6.
FIG. 6.

(Color online) Multiplet calculations for Cr edge XANES spectra of in octahedral crystal field with different values indicated (in eV).

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/content/aip/journal/jap/101/12/10.1063/1.2749489
2007-06-28
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Electronic structure of chromia aerogels from soft x-ray absorption spectroscopy
http://aip.metastore.ingenta.com/content/aip/journal/jap/101/12/10.1063/1.2749489
10.1063/1.2749489
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