<i>Ab initio</i> calculations of phonon dispersion and lattice dynamics in TlGaTe<sub>2</sub>

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公開日
2015-05-05
資源種別
journal article
権利情報
  • http://onlinelibrary.wiley.com/termsAndConditions#vor
DOI
  • 10.1002/pssc.201400351
公開者
Wiley

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<jats:title>Abstract</jats:title><jats:p>This work reports the results of DFT‐based calculations of phonon spectra of TlGaTe<jats:sub>2</jats:sub>. 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 & Co. KGaA, Weinheim)</jats:p>

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