Calculation and analysis of vibrational spectra of PbCl2-Sb2O3-TeO2 glass from first principles

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22310%2F11%3A43891598" target="_blank" >RIV/60461373:22310/11:43891598 - isvavai.cz</a>
Alternative codes found
RIV/61388980:_____/11:00366600 RIV/67985882:_____/11:00366600
Result on the web
—
DOI - Digital Object Identifier
—

Result language
angličtina
Original language name
Calculation and analysis of vibrational spectra of PbCl2-Sb2O3-TeO2 glass from first principles
Original language description
Ternary PbCl2-Sb2O3-TeO2 system provides promising materials for photonic applications. Glasses in this system are thermally stable, their refraction index is about 2.2 and they are transparent from 400 nm up to 6 microns. The ab initio molecular dynamics (MD) simulations of xPbCl2-10SbO3/2-(90 x)TeO2 glasses (x = 10, 20, 30, 40, 50) were carried out using density functionals, the plane-wave basis set expansion, and the projector-augment waves (PAW). The resulting glassy structures were analyzed with help of partial radial distribution functions (RDF) and partial coordination numbers. Good agreement with the available experimental data was confirmed. The axial and equatorial oxygen atoms of TeO4 trigonal bi-pyramids were distinguished. Vibrational frequencies and their corresponding eigen-modes were found by diagonalization of the dynamical matrix. The simulated vibrational spectra were decomposed to determine the contributions from individual atomic species and some more complex struc
Czech name
—
Czech description
—

Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
JH - Ceramics, fire-proof materials and glass
OECD FORD branch
—

Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year
2011
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Similar results(10)