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

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/61388980:_____/11:00366600 RIV/67985882:_____/11:00366600

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

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

Popis výsledku anglicky

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

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

JH - Keramika, žáruvzdorné materiály a skla

OECD FORD obor

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Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2011

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Non-crystalline Solids

ISSN

0022-3093

e-ISSN

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Svazek periodika

357

Číslo periodika v rámci svazku

14

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

9

Strana od-do

2562-2570

Kód UT WoS článku

000292663700012

EID výsledku v databázi Scopus

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