Nonempirical calculation of linear and nonlinear polarizability of TeO2-based molecular clusters and piezoelectric properties of crystalline tellurium oxide

Electronic structure of crystalline binary and ternaryCd−Te−Ocompounds

“…Although there are many reports of ab-initio calculations of Cd and Te compounds, including c-CdTe, 20,21,22,23 l-CdTe, 24 c-CdO 22,25,26,27,28,29 and TeO n clusters 30,31,32,33,34,35,36 , the crystalline TeO 2 and the ternary compounds remain largely unexplored. Only one ab-initio study of a CdTe-O system, which addresses the O adsorption on CdTe surfaces, is known to the authors.…”

“…45,46 Ab initio calculations of TeO 4 and TeO 6 clusters 32,33,35 show that the Te-O ax bond is less covalent than Te-O eq , and the bond with the third pair of oxygen atoms is rather ionic. Recent studies 36,47 show that the dynamic properties of paratellurite are better described if the basic unit is considered as molecular TeO eq 2 , while Te-O ax bonds are understood to be intermolecular contacts. These bonds are important for the non linear dielectric properties.…”

“…These bonds are important for the non linear dielectric properties. 36 Crystalline CdTeO 3 has been obtained in a cubic phase and several monoclinic phases. 38,40 The cubic phase has also been reported in oxidized CdTe.…”

“…Only one ab-initio study of a CdTe-O system, which addresses the O adsorption on CdTe surfaces, is known to the authors. 19 Despite being a profitable material for electromechanical and acoustooptical devices, 36 in the α phase (paratellurite) even crystalline TeO 2 has never been the object of a full electronic structure calculation.…”

Vibrational spectra of rhombohedral TeO3 compared to those of ReO3‐like proto‐phase and α‐TeO2 (paratellurite): lattice dynamic and crystal chemistry aspects

“…[38] Consequently, a quasimolecular constitution of the α-TeO 2 lattice was discussed in several works, [27,36,37,39] in which the anisotropy of the valence electron density distribution inside the TeO 4 disphenoids was considered from different points of view.…”