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First Principles Investigation of the Elastic, Optoelectronic and Thermal Properties of XRuSb: (X = V, Nb, Ta) Semi-Heusler Compounds Using the mBJ Exchange Potential

Bencherif, K. and Yakoubi, A. and Della, N. and Miloud Abid, O. and Khachai, H. and Ahmed, R. and Khenata, R. and Bin Omran, S. and Gupta, S. K. and Murtaza, G. (2016) First Principles Investigation of the Elastic, Optoelectronic and Thermal Properties of XRuSb: (X = V, Nb, Ta) Semi-Heusler Compounds Using the mBJ Exchange Potential. Journal of Electronic Materials, 45 (7). pp. 3479-3490. ISSN 0361-5235

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Abstract

Semi-Heusler materials are intensively investigated due to their potential use in diverse applications, such as in spintronics and green energy applications. In this work, we employ the density functional theory to calculate the structural, electronic, elastic, thermal and optical properties of the VRuSb, NbRuSb and TaRuSb semi-Heusler compounds. The calculated results for the lattice constants, bulk moduli and their corresponding pressure derivative values are in fairly good agreement with previous works. In addition, besides the local density approximation, the modified Becke–Johnson exchange potential is also used to improve the value of the band gaps. The bonding nature reveals a mixture of covalent and ionic bonding character of the VRuSb, NbRuSb and TaRuSb compounds. Furthermore, the elastic constants (Cij) and the related elastic moduli confirm their stability in the cubic phase and demonstrate their ductile nature. We also analyze the influence of the pressure and temperature on the primitive cell volume, heat capacity, volume expansion coefficient, and Debye temperature of the semi-Heusler compounds. Additionally, we investigate the optical properties, such as the complex dielectric function, refractive index, reflectivity, and the energy loss function.

Item Type:Article
Uncontrolled Keywords:Chemical bonds, Elastic constants, Elastic moduli, Energy dissipation, Energy gap, Lattice constants, Local density approximation, Niobium compounds, Optical properties, Refractive index, Specific heat, Thermodynamic properties, Complex dielectric functions, Covalent and ionic bondings, Diverse applications, Energy loss function, First-principles investigations, Optoelectronic properties, Pressure and temperature, Pressure derivatives, Density functional theory
Subjects:Q Science > QC Physics
Divisions:Science
ID Code:72392
Deposited By: Narimah Nawil
Deposited On:20 Nov 2017 16:23
Last Modified:20 Nov 2017 16:23

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