https://doi.org/10.1140/epjb/e2009-00242-0
Far IR spectra of Ag2CdI4 at temperature range 10–420 K: complementary experimental and first-principle theoretical study
1
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
Corresponding author: a piskunov@lu.lv
Received:
9
October
2008
Revised:
6
May
2009
Published online:
15
July
2009
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
