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Publication Details
AFRICAN RESEARCH NEXUS
SHINING A SPOTLIGHT ON AFRICAN RESEARCH
engineering
Structural, electronic, optical and thermodynamic properties of cubic REGa
3
(RE = Sc or Lu) compounds: Ab initio study
Journal of Alloys and Compounds, Volume 597, Year 2014
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Description
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%. © 2014 Elsevier B.V. All rights reserved.
Authors & Co-Authors
Murtaza, Ghulam
Pakistan, Peshawar
Islamia College, Peshawar
Gupta, S. K.
United States, Houghton
Michigan Technological University
Seddik, Taieb
Algeria, Mascara
Université Mustapha Stambouli de Mascara
Khenata, Rabah
Algeria, Mascara
Université Mustapha Stambouli de Mascara
Alahmed, Zeyad A.
Saudi Arabia, Riyadh
College of Sciences
Ahmed, Rashid Salman
Malaysia, Johor Bahru
Universiti Teknologi Malaysia
Khachai, Houari
Algeria, Sidi Bel Abbes
Université Djillali Liabes de Sidi Bel Abbes
Jha, P. K.
India, Bhavnagar
Bhavnagar University
Bin-Omran, Saad
Saudi Arabia, Riyadh
College of Sciences
Statistics
Citations: 56
Authors: 9
Affiliations: 7
Identifiers
Doi:
10.1016/j.jallcom.2014.01.203
ISSN:
09258388