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Presence of excited electronic state in CaWO4 crystals provoked by a tetrahedral distortion: An experimental and theoretical investigation
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10.1063/1.3615948
/content/aip/journal/jap/110/4/10.1063/1.3615948
http://aip.metastore.ingenta.com/content/aip/journal/jap/110/4/10.1063/1.3615948

Figures

Image of FIG. 1.
FIG. 1.

(Color online) Representation of tetragonal structure for the CaWO4 crystals formed by tetrahedral [WO4] and deltahedral [CaO8] clusters.

Image of FIG. 2.
FIG. 2.

(Color online) XRD patterns of CaWO4 crystals processed at 140 °C for in the range of 30 to 480 min.

Image of FIG. 3.
FIG. 3.

(Color online) XANES spectra in the (a) W-L1 edge; and (b) W-L3 edges for CaWO4 samples obtained by CP method and processed in MH system at 140 °C for different times (from 6 to 480 min) and the WO3 monoclinic structure (Sigma-Aldrich-99.9% purity) used as standard compound.

Image of FIG. 4.
FIG. 4.

(Color online) (a) Experimental W-L edge EXAFS signals χ(k)k1 for the reference compound (WO3), the as-obtained samples; and (b) experimental uncorrected with Fourier transformed (FT) curve of reference compound (WO3) and the as-obtained samples. The curves are obtained in the 3.5-14 Å−1 k-space using a hanning window.

Image of FIG. 5.
FIG. 5.

(Color online) FT-Raman spectra in the range from 50 to 1000 cm−1 of CaWO4 crystals processed at 140 °C for different times in MH system.

Image of FIG. 6.
FIG. 6.

(Color online) UV-vis spectra dependent of the absorbance for the CaWO4 crystals processed at 140 °C for different times in MH system.

Image of FIG. 7.
FIG. 7.

(Color online) PL spectra of CaWO4 crystals processed at 140 °C for different times (from 30 to 480 min) and excited by a krypton ion laser (λ = 350 nm).

Image of FIG. 8.
FIG. 8.

(Color online) Band structures and DOS for the (a) singlet in fundamental state; and (b) singlet excited.

Tables

Generic image for table
Table I.

Structural results obtained from the fitting of the inverse of the FT concerning the first W–O coordination shell.

Generic image for table
Table II.

Optimized lattice parameters, bond distances (multiplicity in parenthesis) and angles between bonds for the ground singlet (s) and excited singlet (s*) electronic states.

Generic image for table
Table III.

Vibrational Raman modes in (cm-1) for experimental and theoretical ground singlet (s) and excited singlet (s*) electronic states.

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/content/aip/journal/jap/110/4/10.1063/1.3615948
2011-08-16
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Presence of excited electronic state in CaWO4 crystals provoked by a tetrahedral distortion: An experimental and theoretical investigation
http://aip.metastore.ingenta.com/content/aip/journal/jap/110/4/10.1063/1.3615948
10.1063/1.3615948
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