Structural and vibrational properties of the ordered Y2CaGe 4O12 germanate: A periodic ab initio study

Ivan I. Leonidov, Vladislav P. Petrov, Vladimir A. Chernyshev, Anatoliy E. Nikiforov, Emma G. Vovkotrub, Alexander P. Tyutyunnik, Vladimir G. Zubkov

Research output: Contribution to journalArticleResearchpeer-review

10 Citations (Scopus)
Original languageEnglish
Pages (from-to)8090-8101
Number of pages12
JournalJournal of Physical Chemistry C
Volume118
Issue number15
DOIs
Publication statusPublished - 17 Apr 2014

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functionals
octahedrons
Infrared radiation
Yttrium
Rietveld refinement
Vibrational spectra
yttrium
Discrete Fourier transforms
Powders
vibrational spectra
Raman scattering
calcium
Calcium
vibration mode
infrared spectra
Crystal structure
Raman spectra
Oxygen
vibration
crystal structure

Keywords

  • HYBRID DENSITY FUNCTIONALS
  • SOLID-STATE CHEMISTRY
  • PHOSPHATEN UND PHOSPHORSAUREN
  • UP-CONVERSION LUMINESCENCE
  • CRYSTAL-STRUCTURE
  • DFT FUNCTIONALS
  • EXACT-EXCHANGE
  • RAMAN-SPECTRA
  • SPEKTROSKOPISCHE UNTERSUCHUNGEN
  • TEMPERATURE-DEPENDENCE

ASJC Scopus subject areas

  • Surfaces, Coatings and Films
  • Physical and Theoretical Chemistry
  • Engineering(all)
  • Electronic, Optical and Magnetic Materials

Cite this

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title = "Structural and vibrational properties of the ordered Y2CaGe 4O12 germanate: A periodic ab initio study",
keywords = "HYBRID DENSITY FUNCTIONALS, SOLID-STATE CHEMISTRY, PHOSPHATEN UND PHOSPHORSAUREN, UP-CONVERSION LUMINESCENCE, CRYSTAL-STRUCTURE, DFT FUNCTIONALS, EXACT-EXCHANGE, RAMAN-SPECTRA, SPEKTROSKOPISCHE UNTERSUCHUNGEN, TEMPERATURE-DEPENDENCE",
author = "Leonidov, {Ivan I.} and Petrov, {Vladislav P.} and Chernyshev, {Vladimir A.} and Nikiforov, {Anatoliy E.} and Vovkotrub, {Emma G.} and Tyutyunnik, {Alexander P.} and Zubkov, {Vladimir G.}",
year = "2014",
month = "4",
day = "17",
doi = "10.1021/jp410492a",
language = "English",
volume = "118",
pages = "8090--8101",
journal = "Journal of Physical Chemistry C",
issn = "1932-7447",
publisher = "American Chemical Society",
number = "15",

}

Structural and vibrational properties of the ordered Y2CaGe 4O12 germanate: A periodic ab initio study. / Leonidov, Ivan I.; Petrov, Vladislav P.; Chernyshev, Vladimir A.; Nikiforov, Anatoliy E.; Vovkotrub, Emma G.; Tyutyunnik, Alexander P.; Zubkov, Vladimir G.

In: Journal of Physical Chemistry C, Vol. 118, No. 15, 17.04.2014, p. 8090-8101.

Research output: Contribution to journalArticleResearchpeer-review

TY - JOUR

T1 - Structural and vibrational properties of the ordered Y2CaGe 4O12 germanate: A periodic ab initio study

AU - Leonidov, Ivan I.

AU - Petrov, Vladislav P.

AU - Chernyshev, Vladimir A.

AU - Nikiforov, Anatoliy E.

AU - Vovkotrub, Emma G.

AU - Tyutyunnik, Alexander P.

AU - Zubkov, Vladimir G.

PY - 2014/4/17

Y1 - 2014/4/17

KW - HYBRID DENSITY FUNCTIONALS

KW - SOLID-STATE CHEMISTRY

KW - PHOSPHATEN UND PHOSPHORSAUREN

KW - UP-CONVERSION LUMINESCENCE

KW - CRYSTAL-STRUCTURE

KW - DFT FUNCTIONALS

KW - EXACT-EXCHANGE

KW - RAMAN-SPECTRA

KW - SPEKTROSKOPISCHE UNTERSUCHUNGEN

KW - TEMPERATURE-DEPENDENCE

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U2 - 10.1021/jp410492a

DO - 10.1021/jp410492a

M3 - Article

VL - 118

SP - 8090

EP - 8101

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

SN - 1932-7447

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