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

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

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...

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Main Authors:	Bencherif, K., Yakoubi, A., Della, N., Miloud Abid, O., Khachai, H., Ahmed, R., Khenata, R., Bin Omran, S., Gupta, S. K., Murtaza, G.
Format:	Article
Published:	Springer New York LLC 2016
Subjects:	QC Physics
Online Access:	http://eprints.utm.my/id/eprint/72392/ https://www.scopus.com/inward/record.uri?eid=2-s2.0-84963684549&doi=10.1007%2fs11664-016-4488-3&partnerID=40&md5=0a059161196cfc6920efd54ee7daf997
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spelling	my.utm.723922017-11-20T08:23:44Z http://eprints.utm.my/id/eprint/72392/ 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. Yakoubi, A. Della, N. Miloud Abid, O. Khachai, H. Ahmed, R. Khenata, R. Bin Omran, S. Gupta, S. K. Murtaza, G. QC Physics 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. Springer New York LLC 2016 Article PeerReviewed 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 https://www.scopus.com/inward/record.uri?eid=2-s2.0-84963684549&doi=10.1007%2fs11664-016-4488-3&partnerID=40&md5=0a059161196cfc6920efd54ee7daf997
institution	Universiti Teknologi Malaysia
building	UTM Library
collection	Institutional Repository
continent	Asia
country	Malaysia
content_provider	Universiti Teknologi Malaysia
content_source	UTM Institutional Repository
url_provider	http://eprints.utm.my/
topic	QC Physics
spellingShingle	QC Physics Bencherif, K. Yakoubi, A. Della, N. Miloud Abid, O. Khachai, H. Ahmed, R. Khenata, R. Bin Omran, S. Gupta, S. K. Murtaza, G. First Principles Investigation of the Elastic, Optoelectronic and Thermal Properties of XRuSb: (X = V, Nb, Ta) Semi-Heusler Compounds Using the mBJ Exchange Potential
description	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.
format	Article
author	Bencherif, K. Yakoubi, A. Della, N. Miloud Abid, O. Khachai, H. Ahmed, R. Khenata, R. Bin Omran, S. Gupta, S. K. Murtaza, G.
author_facet	Bencherif, K. Yakoubi, A. Della, N. Miloud Abid, O. Khachai, H. Ahmed, R. Khenata, R. Bin Omran, S. Gupta, S. K. Murtaza, G.
author_sort	Bencherif, K.
title	First Principles Investigation of the Elastic, Optoelectronic and Thermal Properties of XRuSb: (X = V, Nb, Ta) Semi-Heusler Compounds Using the mBJ Exchange Potential
title_short	First Principles Investigation of the Elastic, Optoelectronic and Thermal Properties of XRuSb: (X = V, Nb, Ta) Semi-Heusler Compounds Using the mBJ Exchange Potential
title_full	First Principles Investigation of the Elastic, Optoelectronic and Thermal Properties of XRuSb: (X = V, Nb, Ta) Semi-Heusler Compounds Using the mBJ Exchange Potential
title_fullStr	First Principles Investigation of the Elastic, Optoelectronic and Thermal Properties of XRuSb: (X = V, Nb, Ta) Semi-Heusler Compounds Using the mBJ Exchange Potential
title_full_unstemmed	First Principles Investigation of the Elastic, Optoelectronic and Thermal Properties of XRuSb: (X = V, Nb, Ta) Semi-Heusler Compounds Using the mBJ Exchange Potential
title_sort	first principles investigation of the elastic, optoelectronic and thermal properties of xrusb: (x = v, nb, ta) semi-heusler compounds using the mbj exchange potential
publisher	Springer New York LLC
publishDate	2016
url	http://eprints.utm.my/id/eprint/72392/ https://www.scopus.com/inward/record.uri?eid=2-s2.0-84963684549&doi=10.1007%2fs11664-016-4488-3&partnerID=40&md5=0a059161196cfc6920efd54ee7daf997
_version_	1643656428964020224
score	13.211869

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

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