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- W4313252361 abstract "The paper reports on theoretical analysis of structural and non-linear optical properties of different size and shape TeO2 clusters using ab initio hybrid functional approximation to density functional theory. The obtained structural properties reveal uncommon structural units for crystal, which are common for amorphous tellurium oxide glass. The pair distribution function reproduces the experimental data in very good agreement, as well as the calculated phonon density and the Raman spectra. The finite field method was applied to evaluate the values of third order nonlinear susceptibility. The obtained values are in line with experimental data. This opens possibility to use such clusters to analyze the structural organization, vibrational and dielectric properties of the tellurium oxide glass." @default.
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- W4313252361 date "2023-03-01" @default.
- W4313252361 modified "2023-09-30" @default.
- W4313252361 title "Microscopic insight into structural and optical properties of glassy TeO2 derived from finite-cluster ab initio modelling" @default.
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- W4313252361 doi "https://doi.org/10.1016/j.physb.2022.414616" @default.
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