Structural
and Vibrational Properties of the Ordered
Y2CaGe4O12 Germanate: A Periodic
Ab Initio Study
Version 2 2017-12-22, 21:16
Version 1 2016-02-17, 20:39
Posted on 2017-12-22 - 21:16
DFT
calculations with six LDA, GGA, and hybrid functionals have
been performed using the CRYSTAL09 code to describe the crystal structure
and vibrational spectra of Y2CaGe4O12 cyclotetragermanate, a new optical host. Two space groups P4/nbm and Cmme have been
considered. The former corresponds to a mixed (0.5 Ca + 0.5 Y) distribution
at the octahedral sites found from the results of Rietveld refinement
of room temperature powder XRD pattern; the latter refers to the model
of crystallographically nonequivalent calcium and yttrium atomic setting
in distorted oxygen octahedrons. The most accurate geometry description
has been obtained with the WC1LYP and PBE (n = 6)
hybrid functionals, while the B3LYP calculation provides the best
agreement between the recorded infrared and Raman spectra and their
computed counterparts. Assignments of most of the observed bands to
vibrational modes are given. The comparison between calculated and
experimental frequencies shows a general good agreement for the spectra
below 600 cm–1. The relationship between selected
infrared bands and Raman lines, internal vibrations of the [Ge4O12] unit, and external modes is briefly discussed.
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Leonidov, Ivan I.; Petrov, Vladislav P.; Chernyshev, Vladimir
A.; Nikiforov, Anatoliy E.; Vovkotrub, Emma G.; Tyutyunnik, Alexander P.; et al. (2016). Structural
and Vibrational Properties of the Ordered
Y2CaGe4O12 Germanate: A Periodic
Ab Initio Study. ACS Publications. Collection. https://doi.org/10.1021/jp410492a
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AUTHORS (7)
IL
Ivan I. Leonidov
VP
Vladislav P. Petrov
VC
Vladimir
A. Chernyshev
AN
Anatoliy E. Nikiforov
EV
Emma G. Vovkotrub
AT
Alexander P. Tyutyunnik
VZ
Vladimir G. Zubkov
KEYWORDS
Ge 4 O 12Raman spectra0.5 YWC 1LYPvibrational modesLDAoxygen octahedronsroom temperature powder XRD patternB 3LYP calculationRaman linesPBEY 2 CaGe 4 O 12 cyclotetragermanatePeriodic Ab Initio Study DFT calculationsfunctionalVibrational PropertiesGGARietveld refinementgeometry descriptionoctahedral sitesY 2 CaGe 4 O 12 Germanatecrystal structurevibrational spectraCRYSTAL 09 code