Based on ab initio molecular-dynamics simulations, we have investigated the properties of TeO2 glass generated by fast quenching from the liquid phase. Structural properties of the glass model are in good agreement with available diffraction data. Inspection on the local structure of the glass phase reveals the presence of a great variety of Q(m)(n) polyhedra with the predominance of Q(4)(4) units typical of the crystalline phases of TeO2. Calculated IR and Raman spectra of amorphous TeO2 are in good agreement with experimental data and provide an assignment of the most prominent experimental peaks to specific phonons.
Pietrucci, F., Caravati, S., Bernasconi, M. (2008). TeO2 glass properties from first principles. PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS, 78(6) [10.1103/PhysRevB.78.064203].
TeO2 glass properties from first principles
BERNASCONI, MARCO
2008
Abstract
Based on ab initio molecular-dynamics simulations, we have investigated the properties of TeO2 glass generated by fast quenching from the liquid phase. Structural properties of the glass model are in good agreement with available diffraction data. Inspection on the local structure of the glass phase reveals the presence of a great variety of Q(m)(n) polyhedra with the predominance of Q(4)(4) units typical of the crystalline phases of TeO2. Calculated IR and Raman spectra of amorphous TeO2 are in good agreement with experimental data and provide an assignment of the most prominent experimental peaks to specific phonons.
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