This article is cited in 13 papers

CONDENSED MATTER

Vibrational and magnetic properties of crystalline CuTe$_2$O$_5$

Yu. V. Lysogorskiy^a, R. M. Eremina^ab, T. P. Gavrilova^ab, O. V. Nedopekin^a, D. A. Tayurskii<sup>ac

a</sup> 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

Language: English

DOI: 10.7868/S0370274X14220111

 English version: Journal of Experimental and Theoretical Physics Letters, 2014, 100:10, 652–656

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