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Ab-initio study of structural, vibrational and non-linear optical properties of TiO 2-Tl 2O-TeO 2 glasses
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DOI：10.1016/j.solidstatesciences.2026.108332.png)
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Abstract
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• TlO0.5 breaks Te–O–Te bridges, TiO 2 restores network connectivity in TeO 2 glasses. • Computed Raman spectra match experiments, showing Tl/Ti modifier effects on structure. • χ3 stability with TlO0.5 addition reveals structure–property links in TeO 2 glasses.
Keywords:
Complex oxide glasses
First-principles modeling
Structural properties
Raman spectra
Non-linear optical properties
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