Ab initio calculations of phonon dispersion and lattice dynamics in TlGaTe2. Issue 6 (5th May 2015)

• Record Type: Journal Article
• Authors: Jafarova, Vusala; Orudzhev, Guseyn; Paucar, Raul; Alekperov, Oktay; Shim, YongGu; Wakita, Kazuki; Mamedov, Nazim; Abdullayev, Nadir; Najafov, Arzu; Tsuboi, Nozomu; Wakita, Kazuki; Yamada, Akira; Shirakata, Sho; Wada, Takahiro; Niki, Shigeru; Imaizumi, Mitsuru; Hara, Kazuhiko; Uchitomi, Naotaka
• Is Part Of: Physica status solidi. Volume 12:Issue 6(2015:Jun.)
• Page Start: 664
• Page End: 667
• Publication Date: 2015-05-05
• Subjects: Solid state physics -- Congresses; Solid state physics -- Periodicals; Solid state physics; Conference proceedings; Periodicals; 530.41
• DOI: 10.1002/pssc.201400351
• Languages: English
• ISSNs: 1862-6351

Abstract

<abstract abstract-type="main" xml:lang="en"> <title>Abstract</title> <p>This work reports the results of DFT‐based calculations of phonon spectra of TlGaTe₂. The dispersion of phonon bands was calculated along the directions of Brillouin zone (BZ) that include symmetry points. The calculated phonon frequencies at the centre of BZ were compared with those obtained by Raman spectroscopy with the aid of a confocal laser microscopy system. A fairly good agreement between the calculated and experimental data was found. Complimentary, molar heat capacity at constant volume and Debye temperature were calculated in the range 5÷500 K on the base of the obtained phonon density of states. The obtained temperature dependencies were compared with available experimental data.The results of comparison were satisfactory. (© 2015 WILEY‐VCH Verlag GmbH &amp; Co. KGaA, Weinheim)</p> </abstract>