Configurations and local vibrations of differently charged oxygen vacancies in quartz crystal

Kislov, A. N.; Toropov, M.O.; Zatsepin, A. F.

doi:10.1016/j.jnoncrysol.2010.11.105

Cited by 7 publications

(9 citation statements)

References 10 publications

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“…It should be noted that detailed discussion of these calculated results was presented in our work [13]. We only emphasize that a cluster with inner region 1 radius of 18.2 Å containing 2000 ions and with region 2 containing nearly 3200 ions in which the Lanczos technique is used to 10-12 levels of recursion is sufficient to reproduce the phonon DOS.…”

Section: Resultsmentioning

confidence: 85%

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Interstitial-oxygen induced localized vibrational properties in alpha-quartz

Kislov

Zatsepin

2013

Journal of Non-Crystalline Solids

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Local configurations and localized vibrations of oxygen interstitials in different charged states in alpha-quartz are investigated by computer calculations. First-principle potentials of the Buckingham type have been used in numerical modeling. The study of the lattice dynamics in defective crystal is performed using the phonon local density of states. Frequencies of localized vibrations induced by oxygen interstitials are determined. It is shown that the atomic configuration, type, number and frequency of localized vibrations depend on the sign and magnitude of the interstitial atom charge.

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Section: Resultsmentioning

confidence: 85%

“…In many cases this information can be obtained only from numerical simulations. While there are several works [12,13] specifically addressed to measure the impact of oxygen vacancies on the phonon spectrum of alphaquartz, the effect of oxygen interstitials has not been thoroughly examined.…”

Section: Introductionmentioning

confidence: 99%

Interstitial-oxygen induced localized vibrational properties in alpha-quartz

Kislov

Zatsepin

2013

Journal of Non-Crystalline Solids

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“…We reported earlier [19] . The influence of these vacancies on the structure and the phonon spectrum of a-GeO 2 is studied using the numerical modeling.…”

Section: +2mentioning

confidence: 88%

Vibrations induced by different charged oxygen vacancies in quartz-like GeO2

Kislov

Zatsepin

2013

Computational Materials Science

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Oxygen vacancies Defect structure Localized vibrations a b s t r a c tWe have studied local configurations and vibrations of oxygen vacancies in different charged states in aquartz GeO 2 by computer simulation. First-principles potential of the Buckingham type has been used in calculations. The investigation of the lattice dynamics in defective crystal is performed using the phonon local density of states. The calculation of the densities of states is facilitated with Lanczos recursion. Frequencies of localized vibrations induced by oxygen vacancies are determined.

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“…The coordinates of the ions were chosen so that the lattice energy is a minimum. The BKS potential gives a good description of available structural data of α-quartz (such as lattice parameters, bond lengths, cell volume), elastic properties and phonon density of states (DOS) [6].…”

Section: Computational Detailsmentioning

confidence: 99%