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This article is cited in 12 scientific papers (total in 12 papers)
CONDENSED MATTER
Vibrational and magnetic properties of crystalline CuTe$_2$O$_5$
Yu. V. Lysogorskiya, R. M. Ereminaab, T. P. Gavrilovaab, O. V. Nedopekina, D. A. Tayurskiiac a Institute of Physics, Kazan (Volga region) Federal University
b Zavoisky Physical Technical Institute, Kazan Scientific Center of the Russian Academy of Sciences
c Kazan (Volga Region) Federal University
Abstract:
In the present work we have performed an ab initio calculation of
vibrational properties of CuTe$_2$O$_5$ by means of density functional theory
(DFT) method. One has compared calculated values with known experimental data on
Raman and infrared spectroscopy in order to verify the obtained results.
Lattice contribution to the heat capacity, obtained from the ab initio
simulations was added to magnetic contribution calculated from the simple
spin hamiltonian model in order to obtain total heat capacity. Obtained
results are in good agreement with the experimental data. Thus, the DFT
methods could complement the experimental and theoretical studying of
low-dimensional magnetic systems such as CuTe$_2$O$_5$.
Received: 09.10.2014
Citation:
Yu. V. Lysogorskiy, R. M. Eremina, T. P. Gavrilova, O. V. Nedopekin, D. A. Tayurskii, “Vibrational and magnetic properties of crystalline CuTe$_2$O$_5$”, Pis'ma v Zh. Èksper. Teoret. Fiz., 100:10 (2014), 736–740; JETP Letters, 100:10 (2014), 652–656
Linking options:
https://www.mathnet.ru/eng/jetpl4473 https://www.mathnet.ru/eng/jetpl/v100/i10/p736
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Abstract page: | 167 | Full-text PDF : | 54 | References: | 42 | First page: | 3 |
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