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First principles density functional theory (DFT) calculations for structural, elastic and optical properties of AgAlTe2 was performed with the local density approximation functional. We found that the obtained lattice constants of AgAlTe2 are in agreement with the available experimental data and other theoretical ones. The elastic constants Cij, bulk modulus B, shear modulus G, Young’s modulus E and Debye temperature θ of AgAlTe2 are also presented. In addition, the optical properties such as the dielectric function, refractive index and reflectivity under pressure were also computed and discussed systematically for the first time. Finally, the thermal properties such as thermal expansion, heat capacity, Debye temperature were computed applying the quasi-harmonic Debye model at different temperatures (0-900 K) and pressures (0-2 GPa)..
AgAlTe2, S tructural , E lastic constants , O ptical properties , Thermal properties.
SHUN RU ZHANG, SHUANG JIAN WANG, YUE BING ZHOU, LING XIA ZHANG, LIN HUA XIE, A density functional study of the structural, elastic, optical and thermal properties of the AgAlTe2 under pressure, Optoelectronics and Advanced Materials - Rapid Communications, 12, 9-10, September-October 2018, pp.573-578 (2018).
Submitted at: Nov. 6, 2017
Accepted at: Oct. 10, 2018