Eur. Phys. J. B 70, 443-447 (2009)
DOI: 10.1140/epjb/e2009-00242-0

Far IR spectra of Ag₂CdI₄ at temperature range 10–420 K: complementary experimental and first-principle theoretical study

I. Karbovnyk¹, S. Piskunov^{2, 3}, I. Bolesta¹, S. Bellucci⁴, M. Cestelli Guidi⁴, M. Piccinini⁴, E. Spohr² and A.I. Popov<sup>3, 5

1</sup>  Department of Electronics, Ivan Franko National University of Lviv, 107 Tarnavskogo street, 79017 Lviv, Ukraine
²  Lehrstuhl für theoretische Chemie, Universität Duisburg-Essen, Universitätstr. 2, 45141 Essen, Germany
³  Institute of Solid State Physics, University of Latvia, 8 Kengaraga Street, 1063 Riga, Latvia
⁴  INFN-Laboratori Nazionali di Frascati, via E. Fermi 40, 00044 Frascati, Italy
⁵  Institut Laue-Langevin, 6 rue Jules Horowitz, 38042 Grenoble, France

piskunov@lu.lv

Received 9 October 2008 / Received in final form 6 May 2009 / Published online 15 July 2009

Abstract
The influence of temperature on the far-infrared (FIR) spectrum of polycrystalline Ag₂CdI₄ has been investigated by Fourier Transform Infrared (FTIR) spectroscopy measurements. The FIR phonon spectrum has also been calculated by means of quantum mechanical density functional theory (DFT). The comparison of calculated and measured spectra allows the fast and reliable assignment of the measured phonon modes, and thus clarifies the mode splitting character obtained at elevated temperatures.

PACS
71.15.Mb - Density functional theory, local density approximation, gradient and other corrections.
78.30.Hv - Other nonmetallic inorganics.

© EDP Sciences, Società Italiana di Fisica, Springer-Verlag 2009

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