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Structural, electronic, optical and thermodynamic properties of cubic REGa3 (RE = Sc or Lu) compounds: ab initio study

Murtaza, G. and Gupta, S. K. and Seddik, T. and Khenata, R. and Alahmed, Z. A. and Ahmed, Rashid and Khachai, H. and Jha, P. K. and Omran, S. (2014) Structural, electronic, optical and thermodynamic properties of cubic REGa3 (RE = Sc or Lu) compounds: ab initio study. Journal of Alloys and Compounds, 597 . pp. 36-44. ISSN 0925-8388

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Official URL: https://dx.doi.org/10.1016/j.jallcom.2014.01.203


Structural, elastic, optoelectronic and thermodynamic properties of REGa3 (RE = Sc and Lu) compounds have been studied self consistently by employing state of the art full potential (FP) linearized (L) approach of augmented plane wave (APW) plus local orbitals method. Calculations were executed at the level of Perdew-Burke and Ernzerhof (PBE) parameterized generalized gradient approximation (GGA) for exchange correlation functional in addition to modified Becke-Johnson (mBJ) potential. Our obtained results of lattice parameters show reasonable agreement to the previously reported experimental and other theoretical studies. Analysis of the calculated band structure of ScGa3 and LuGa3 compounds demonstrates their metallic character. Moreover, a positive value of calculated Cauchy pressure, in addition to reflecting their ductile nature, endorses their metallic character as well. To understand optical behavior calculations related to the important optical parameters; real and imaginary parts of the dielectric function, reflectivity R(ω), refractive index n(ω) and electron energy-loss function L(ω) have also been performed. In the present work, thermodynamically properties are also investigated by employing lattice vibrations integrated in quasi harmonic Debye model. Obtained results of volume, heat capacity and Debye temperature as a function of temperature for both compounds, at different values of pressure, are found to be consistent. The calculated value of melting temperature for both compounds (ScGa3 and LuGa3) is found to be similar to the experimental data with an underestimation of 5%.

Item Type:Article
Uncontrolled Keywords:optical properties, thermodynamic properties
Subjects:Q Science
ID Code:62696
Deposited By: Fazli Masari
Deposited On:05 Jun 2017 10:00
Last Modified:05 Jun 2017 10:00

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