Determination of Local Geometries around Tellurium in TeO2–Nb2O5and TeO2–Al2O3Oxide Glasses by XANES and EXAFS: Investigation of Electronic Properties of Evidenced Oxygen Clusters byAb InitioCalculations

Berthereau, A.; Fargin, Evelyne; Villezusanne, A.; Olazcuaga, R.; Flem, G. Le; Ducasse, Laurent

doi:10.1006/jssc.1996.0322

Cited by 65 publications

(43 citation statements)

References 3 publications

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“…32, which is not split in the calculations nor in the observed XPS spectrum. Berthereau et al 34 have reported Hartree-Fock calculations of charged clusters TeO 4− 4 , which predict the higher occupied molecular orbital (HOMO) to be antibonding and composed of mixed Te 5s-O 2p orbitals and have suggested that this molecular orbital corresponds to the Te lone pair. This level can be correlated to the conduction band edge predicted by our crystal calculation.…”

Section: Discussionmentioning

confidence: 99%

Electronic structure of crystalline binary and ternaryCd−Te−Ocompounds

et al. 2004

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The electronic structure of crystalline CdTe, CdO, α-TeO2, CdTeO3 and Cd3TeO6 is studied by means of first principles calculations. The band structure, total and partial density of states, and charge densities are presented. For α-TeO2 and CdTeO3, Density Functional Theory within the Local Density Approximation (LDA) correctly describes the insulating character of these compounds. In the first four compounds, LDA underestimates the optical bandgap by roughly 1 eV. Based on this trend, we predict an optical bandgap of 1.7 eV for Cd3TeO6. This material shows an isolated conduction band with a low effective mass, thus explaining its semiconducting character observed recently. In all these oxides, the top valence bands are formed mainly from the O 2p electrons. On the other hand, the binding energy of the Cd 4d band, relative to the valence band maximum, in the ternary compounds is smaller than in CdTe and CdO.

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Section: Discussionmentioning

confidence: 99%

Electronic structure of crystalline binary and ternaryCd−Te−Ocompounds

et al. 2004

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“…The energy gap, E g between HOMO and LUMO in TeO 4 tbp is 10.2 eV, and that in TeO 3 tp is 12.1 eV [13,14], which suggests that the antibonding electron doublet is more polarizable for TeO 4 tbp than that for TeO 3 tp. Fargin et al [15] confirmed that the mean polarizability for TeO 4 tbp is about 20% higher than that for the TeO 3 tp.…”

Section: Effects Of Energy Band Structure On Non-linear Optical Perfomentioning

confidence: 95%

“…Transition metal ions with empty d 0 atomic orbital such as Nb 5þ , or ions with lone pair of electrons such as Te 4þ , when surrounded by oxygen ions as in oxide glasses, give rise to optical nonlinearity [12]. A theoretical approach through ab initio calculations [13,14] led to the hybrid molecular orbital diagrams for the TeO 4 tbp and TeO 3 tp as shown in Figs. 6 and 7, respectively.…”

Section: Effects Of Energy Band Structure On Non-linear Optical Perfomentioning

confidence: 99%

Structure and non-linear optical performance of TeO2–Nb2O5–ZnO glasses

Lin

Huang

Sun

et al. 2004

Journal of Non-Crystalline Solids

120

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“…Indeed, TeO 2 -based multicomponent glasses exhibit the highest non-linear index n 2 ever found for oxide glasses [3][4][5]. In order to find a correlation between the physical characteristics observed in these glasses and their atomic arrangements, structural characterizations have been done by several techniques: infrared and Raman spectroscopies [3,6,7], M€ ossbauer spectroscopy [8,9], X-ray absorption [10][11][12], and X-ray and neutron scattering [13][14][15].…”

Section: Introductionmentioning

confidence: 99%