Vibrational spectrum of reidite ZrSiO4 from first principles › Научные исследования в СПбГУ

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Vibrational spectrum of reidite ZrSiO₄ from first principles. / Smirnov, Mikhail B.; Sukhomlinov, Sergey V.; Smirnov, Konstantin S.

в: Physical Review B - Condensed Matter and Materials Physics, Том 82, № 9, 094307, 16.09.2010.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

Harvard

Smirnov, MB, Sukhomlinov, SV & Smirnov, KS 2010, 'Vibrational spectrum of reidite ZrSiO₄ from first principles', Physical Review B - Condensed Matter and Materials Physics, Том. 82, № 9, 094307. https://doi.org/10.1103/PhysRevB.82.094307

APA

Smirnov, M. B., Sukhomlinov, S. V., & Smirnov, K. S. (2010). Vibrational spectrum of reidite ZrSiO₄ from first principles. Physical Review B - Condensed Matter and Materials Physics, 82(9), [094307]. https://doi.org/10.1103/PhysRevB.82.094307

Vancouver

Smirnov MB, Sukhomlinov SV, Smirnov KS. Vibrational spectrum of reidite ZrSiO₄ from first principles. Physical Review B - Condensed Matter and Materials Physics. 2010 Сент. 16;82(9). 094307. https://doi.org/10.1103/PhysRevB.82.094307

Author

Smirnov, Mikhail B. ; Sukhomlinov, Sergey V. ; Smirnov, Konstantin S. / Vibrational spectrum of reidite ZrSiO₄ from first principles. в: Physical Review B - Condensed Matter and Materials Physics. 2010 ; Том 82, № 9.

BibTeX

@article{5a5d015e734d455c816b300e5d5e2f77,

title = "Vibrational spectrum of reidite ZrSiO4 from first principles",

abstract = "Structure, energetic characteristics, and the vibrational spectrum of reidite (ZrSiO4 polymorph isostructural with sheelite) were studied by periodic density-functional calculations and compared with those of zircon. The computed structural parameters are in a good agreement with known data. The calculations provide a nonempirical estimation of the elastic constants of this material. Making use of the results of the computations a complete assignment of the phonons at the Γ point is proposed that accounts for features observed in the infrared and Raman spectra of reidite. The comparison of atomic displacements in the vibrational modes of the reidite and zircon structures permits to explain differences in their vibrational spectra in terms of structural peculiarities of the two lattices. Analysis of calculated effective charge tensors points to the validity of the two-body charge redistribution model and gives an estimation for the values of the corresponding charge transfer parameters.",

author = "Smirnov, {Mikhail B.} and Sukhomlinov, {Sergey V.} and Smirnov, {Konstantin S.}",

year = "2010",

month = sep,

day = "16",

doi = "10.1103/PhysRevB.82.094307",

language = "English",

volume = "82",

journal = "Physical Review B-Condensed Matter",

issn = "1098-0121",

publisher = "American Physical Society",

number = "9",

}

RIS

TY - JOUR

T1 - Vibrational spectrum of reidite ZrSiO4 from first principles

AU - Smirnov, Mikhail B.

AU - Sukhomlinov, Sergey V.

AU - Smirnov, Konstantin S.

PY - 2010/9/16

Y1 - 2010/9/16

N2 - Structure, energetic characteristics, and the vibrational spectrum of reidite (ZrSiO4 polymorph isostructural with sheelite) were studied by periodic density-functional calculations and compared with those of zircon. The computed structural parameters are in a good agreement with known data. The calculations provide a nonempirical estimation of the elastic constants of this material. Making use of the results of the computations a complete assignment of the phonons at the Γ point is proposed that accounts for features observed in the infrared and Raman spectra of reidite. The comparison of atomic displacements in the vibrational modes of the reidite and zircon structures permits to explain differences in their vibrational spectra in terms of structural peculiarities of the two lattices. Analysis of calculated effective charge tensors points to the validity of the two-body charge redistribution model and gives an estimation for the values of the corresponding charge transfer parameters.

AB - Structure, energetic characteristics, and the vibrational spectrum of reidite (ZrSiO4 polymorph isostructural with sheelite) were studied by periodic density-functional calculations and compared with those of zircon. The computed structural parameters are in a good agreement with known data. The calculations provide a nonempirical estimation of the elastic constants of this material. Making use of the results of the computations a complete assignment of the phonons at the Γ point is proposed that accounts for features observed in the infrared and Raman spectra of reidite. The comparison of atomic displacements in the vibrational modes of the reidite and zircon structures permits to explain differences in their vibrational spectra in terms of structural peculiarities of the two lattices. Analysis of calculated effective charge tensors points to the validity of the two-body charge redistribution model and gives an estimation for the values of the corresponding charge transfer parameters.

UR - http://www.scopus.com/inward/record.url?scp=77957559722&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.82.094307

DO - 10.1103/PhysRevB.82.094307

M3 - Article

AN - SCOPUS:77957559722

VL - 82

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 1098-0121

IS - 9

M1 - 094307

ER -

ID: 73027353