Vibrational and magnetic properties of crystalline CuTe2O5
Y. V. Lysogorskiy+, R. M. Eremina+*, T. P. Gavrilova+*, O. V. Nedopekin+, D. A. Tayurskii+×
+Institute of Physics, Kazan (Volga Region) Federal University, 420008 Kazan, Russia
*Zavoisky Physical-Technical Institute of the RAS, 420029 Kazan, Russia
×Centre for Quantum Technologies, Kazan (Volga Region) Federal University, 420008 Kazan, Russia
In the present work we have performed an ab initio calculation of
vibrational properties of CuTe2O5 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 CuTe2O5.