The crystal structure and absolute optical chirality of paratellurite, α-TeO<sub>2</sub>

Thomas, Philip A.

doi:10.1088/0022-3719/21/25/009

Cited by 168 publications

(122 citation statements)

References 24 publications

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“…The main difficulty for semi-empirical or ab initio simulation of Cd-Te-O compounds has been the large number of atoms per unit cell in the known phases, 37,38,39,40 (e.g. 12 atoms in α-TeO 2 , 24 in β-TeO 2 , 20 in Cd 3 TeO 6 ,40 in CdTeO 3 , 224 in CdTe 2 O 5 ).…”

Section: Introductionmentioning

confidence: 99%

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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: Introductionmentioning

confidence: 99%

“…43 In this work we have studied the electronic properties for the most recently reported. 37 At the short-range level, the structural units of paratellurite are TeO 4 trigonal bipyramids (tbp) with Te atoms at apex (see Fig. 1 can be considered as a TeO 6 distorted octahedron (see Fig.…”

Section: Introductionmentioning

confidence: 99%

Electronic structure of crystalline binary and ternaryCd−Te−Ocompounds

et al. 2004

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“…α-TeO 2 crystallizes in the P4 (4 1 2 1 2) space group, with tetragonal symmetry in a distorted rutile type cell doubled along the c axis. This structure is composed of considerably deformed TeO 6 octahedra, including alternating weak and strong bonds in the Te-O chains [1,2]. Following from the high degree of 422 class symmetry, in the elastic tensor, similarly to the case of polarized ferroelectrics only the c 66 element (which is independent of c 11 and c 12 ) describes the absence of cylindrical symmetry of the elastic tensor about the c axis.…”

Section: Introductionmentioning

confidence: 99%

Index of Refraction and Absorption Coefficient Spectra of Paratellurite in the Terahertz Region

Unferdorben

Buzády

Hebling

et al. 2016

J Infrared Milli Terahz Waves

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Index of refraction and absorption coefficient spectra of pure paratellurite (α-TeO 2 ) crystal as a potential material for terahertz (THz) applications were determined in the 0.25-2 THz frequency range at room temperature by THz time domain spectroscopy (THz-TDS). The investigation was performed with beam polarization both parallel (extraordinary polarization) and perpendicular (ordinary polarization) to the optical axis

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“…The origin of the extraordinary non-linear optical properties of TeO 2 -based glasses is attributed to high hyperpolarizability of a lone electron pair related to the 5 s orbital of tellurium atom. Presently, the well-recognized three modifications of crystalline TeO 2 are a-TeO 2 , b-TeO 2 , and c-TeO 2 [11][12][13][14][15][16]. Of these, recently documented c-TeO 2 phase has gained a lot of attention for nonlinear optical designs and efforts are made to understand its properties in bulk crystal and glass using as Fourier transform infra-red spectroscopy (FTIR) and Raman spectroscopy.…”

Section: Introductionmentioning

confidence: 99%