Ab initio calculations of phonon dispersion and lattice dynamics in TlGaTe2
Ab initio calculations of phonon dispersion and lattice dynamics in TlGaTe2
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TlGaTe2 中声子色散和晶格动力学的从头计算
DOI：
10.1002/pssc.201400351
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发表时间：
2015
期刊：
影响因子：
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通讯作者：
Nadir Abdullayev and Arzu Najafov
中科院分区：
文献类型：
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作者：
Vusala Jafarova;Guseyn Orudzhev;Raul Paucar;Oktay Alekperov;YongGu Shim;Kazuki Wakita;Nazim Mamedov;Nadir Abdullayev and Arzu Najafov
这项工作报告了基于 DFT 的 TlGaTe2 声子谱计算结果。沿着包括对称点的布里渊区 (BZ) 方向计算声子带的色散。将计算出的 BZ 中心声子频率与借助共焦激光显微镜系统通过拉曼光谱获得的频率进行比较。发现计算数据和实验数据之间具有相当好的一致性。基于所获得的声子态密度，在 5÷500 K 范围内计算恒定体积和德拜温度下的补充摩尔热容。将得到的温度依赖性与已有的实验数据进行了比较，比较结果令人满意。 （© 2015 WILEY‐VCH Verlag GmbH & Co. KGaA，魏因海姆）
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 & Co. KGaA, Weinheim)