Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
Structural, Spectroscopic, Electric and Magnetic Properties of New Trigonal K5FeHf(MoO4)6 Orthomolybdate. / Grossman, Victoria; Atuchin, Victor; Bazarov, Bair G и др.
в: Molecules (Basel, Switzerland), Том 28, № 4, 1629, 08.02.2023.Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
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TY - JOUR
T1 - Structural, Spectroscopic, Electric and Magnetic Properties of New Trigonal K5FeHf(MoO4)6 Orthomolybdate
AU - Grossman, Victoria
AU - Atuchin, Victor
AU - Bazarov, Bair G
AU - Aleksandrovsky, Aleksandr
AU - Eremin, Evgeniy
AU - Krylov, Alexander
AU - Kuratieva, Natalia
AU - Bazarova, Jibzema G
AU - Maximov, Nikolai
AU - Molokeev, Maxim
AU - Oreshonkov, Aleksandr
AU - Pervukhina, Natalia
AU - Shestakov, Nikolay
N1 - Funding: This work was supported by the state order of BINM SB RAS (0273-2021-0008), IIC (121031700318-8), ISP (FWGW-2022-0006) and the Russian Science Foundation (21-19-00046). The research was granted by the Government of the Russian Federation (075-15-2022-1132).
PY - 2023/2/8
Y1 - 2023/2/8
N2 - A new multicationic structurally disordered K5FeHf(MoO4)6 crystal belonging to the molybdate family is synthesized by the two-stage solid state reaction method. The characterization of the electronic and vibrational properties of the K5FeHf(MoO4)6 was performed using density functional theory calculations, group theory, Raman and infrared spectroscopy. The vibrational spectra are dominated by vibrations of the MoO4 tetrahedra, while the lattice modes are observed in a low-wavenumber part of the spectra. The experimental gap in the phonon spectra between 450 and 700 cm-1 is in a good agreement with the simulated phonon density of the states. K5FeHf(MoO4)6 is a paramagnetic down to 4.2 K. The negative Curie-Weiss temperature of -6.7 K indicates dominant antiferromagnetic interactions in the compound. The direct and indirect optical bandgaps of K5FeHf(MoO4)6 are 2.97 and 3.21 eV, respectively. The K5FeHf(MoO4)6 bandgap narrowing, with respect to the variety of known molybdates and the ab initio calculations, is explained by the presence of Mott-Hubbard optical excitation in the system of Fe3+ ions.
AB - A new multicationic structurally disordered K5FeHf(MoO4)6 crystal belonging to the molybdate family is synthesized by the two-stage solid state reaction method. The characterization of the electronic and vibrational properties of the K5FeHf(MoO4)6 was performed using density functional theory calculations, group theory, Raman and infrared spectroscopy. The vibrational spectra are dominated by vibrations of the MoO4 tetrahedra, while the lattice modes are observed in a low-wavenumber part of the spectra. The experimental gap in the phonon spectra between 450 and 700 cm-1 is in a good agreement with the simulated phonon density of the states. K5FeHf(MoO4)6 is a paramagnetic down to 4.2 K. The negative Curie-Weiss temperature of -6.7 K indicates dominant antiferromagnetic interactions in the compound. The direct and indirect optical bandgaps of K5FeHf(MoO4)6 are 2.97 and 3.21 eV, respectively. The K5FeHf(MoO4)6 bandgap narrowing, with respect to the variety of known molybdates and the ab initio calculations, is explained by the presence of Mott-Hubbard optical excitation in the system of Fe3+ ions.
KW - Raman
KW - crystal structure
KW - electronic structure
KW - magnetic properties
KW - phase relations
KW - ternary molybdate
UR - https://www.scopus.com/record/display.uri?eid=2-s2.0-85149053428&origin=inward&txGid=47a0a1e30d7650812a8595fa523800a0
UR - https://elibrary.ru/item.asp?id=50451227
UR - https://www.mendeley.com/catalogue/69db0e41-1ae4-3fca-8904-a72a1fbd57dd/
U2 - 10.3390/molecules28041629
DO - 10.3390/molecules28041629
M3 - Article
C2 - 36838617
VL - 28
JO - Molecules
JF - Molecules
SN - 1420-3049
IS - 4
M1 - 1629
ER -
ID: 44526103