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Prediction of phase transition, mechanical and electronic properties of inverse Heusler compound Y2RuPb, via FP-LMTO method

Topological insulators (TI) are immensely investigated due to their promising characteristics for spintronics and quantum computing applications. In this regard, although bismuth, telluride, selenide and antimony containing compounds are typically considered as topological insulators, materials with...

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Main Authors:	Labair, M., Rached, H., Rached, D., Benalia, S., Abidri, B., Khenata, R., Ahmed, R., Omran, S., Bouhemadou, A., Syrotyuk, S. V.
Format:	Article
Published:	World Scientific Publishing Co. Pte Ltd 2016
Subjects:	QC Physics
Online Access:	http://eprints.utm.my/id/eprint/72180/ https://www.scopus.com/inward/record.uri?eid=2-s2.0-84961392311&doi=10.1142%2fS0129183116501072&partnerID=40&md5=35525f81a728781f7de95a0aeb5f52f0
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spelling	my.utm.721802017-11-22T12:07:35Z http://eprints.utm.my/id/eprint/72180/ Prediction of phase transition, mechanical and electronic properties of inverse Heusler compound Y2RuPb, via FP-LMTO method Labair, M. Rached, H. Rached, D. Benalia, S. Abidri, B. Khenata, R. Ahmed, R. Omran, S. Bouhemadou, A. Syrotyuk, S. V. QC Physics Topological insulators (TI) are immensely investigated due to their promising characteristics for spintronics and quantum computing applications. In this regard, although bismuth, telluride, selenide and antimony containing compounds are typically considered as topological insulators, materials with Hg2CuTi-type structure have also shown their potential for TIs as well. Here, we present first principles study of the Y2RuPb compound, pertaining to its structural, mechanical, electrical and the optical properties. Calculations are executed at the level of the parameterized Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA), employing the full-potential (FP) linearized muffin-tin orbital (LMTO) approach, as designed within the density functional theory (DFT). The study is carried out on the Hg2CuTi-type and Cu2MnAl-type structures of the Y2RuPb compound. From our structural calculations, it is found that Y2RuPb is more stable in its Hg2CuTi-type structure; however, the analysis of the mechanical properties reveals its stability in both phases against any kind of elastic deformation. Similarly, Dirac cone shaped surface energy levels found in the predicted electronic band structure of the Y2RuPb compound, and good agreement of the obtained results with Zhang et al., demonstrates that it is a topological insulating material. Additionally, the real and imaginary parts of the dielectric function ϵ (Ω) and refractive index n (Ω), for an energy range up to 14eV, are analyzed as well. World Scientific Publishing Co. Pte Ltd 2016 Article PeerReviewed Labair, M. and Rached, H. and Rached, D. and Benalia, S. and Abidri, B. and Khenata, R. and Ahmed, R. and Omran, S. and Bouhemadou, A. and Syrotyuk, S. V. (2016) Prediction of phase transition, mechanical and electronic properties of inverse Heusler compound Y2RuPb, via FP-LMTO method. International Journal of Modern Physics C, 27 (9). ISSN 0129-1831 https://www.scopus.com/inward/record.uri?eid=2-s2.0-84961392311&doi=10.1142%2fS0129183116501072&partnerID=40&md5=35525f81a728781f7de95a0aeb5f52f0
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 Labair, M. Rached, H. Rached, D. Benalia, S. Abidri, B. Khenata, R. Ahmed, R. Omran, S. Bouhemadou, A. Syrotyuk, S. V. Prediction of phase transition, mechanical and electronic properties of inverse Heusler compound Y2RuPb, via FP-LMTO method
description	Topological insulators (TI) are immensely investigated due to their promising characteristics for spintronics and quantum computing applications. In this regard, although bismuth, telluride, selenide and antimony containing compounds are typically considered as topological insulators, materials with Hg2CuTi-type structure have also shown their potential for TIs as well. Here, we present first principles study of the Y2RuPb compound, pertaining to its structural, mechanical, electrical and the optical properties. Calculations are executed at the level of the parameterized Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA), employing the full-potential (FP) linearized muffin-tin orbital (LMTO) approach, as designed within the density functional theory (DFT). The study is carried out on the Hg2CuTi-type and Cu2MnAl-type structures of the Y2RuPb compound. From our structural calculations, it is found that Y2RuPb is more stable in its Hg2CuTi-type structure; however, the analysis of the mechanical properties reveals its stability in both phases against any kind of elastic deformation. Similarly, Dirac cone shaped surface energy levels found in the predicted electronic band structure of the Y2RuPb compound, and good agreement of the obtained results with Zhang et al., demonstrates that it is a topological insulating material. Additionally, the real and imaginary parts of the dielectric function ϵ (Ω) and refractive index n (Ω), for an energy range up to 14eV, are analyzed as well.
format	Article
author	Labair, M. Rached, H. Rached, D. Benalia, S. Abidri, B. Khenata, R. Ahmed, R. Omran, S. Bouhemadou, A. Syrotyuk, S. V.
author_facet	Labair, M. Rached, H. Rached, D. Benalia, S. Abidri, B. Khenata, R. Ahmed, R. Omran, S. Bouhemadou, A. Syrotyuk, S. V.
author_sort	Labair, M.
title	Prediction of phase transition, mechanical and electronic properties of inverse Heusler compound Y2RuPb, via FP-LMTO method
title_short	Prediction of phase transition, mechanical and electronic properties of inverse Heusler compound Y2RuPb, via FP-LMTO method
title_full	Prediction of phase transition, mechanical and electronic properties of inverse Heusler compound Y2RuPb, via FP-LMTO method
title_fullStr	Prediction of phase transition, mechanical and electronic properties of inverse Heusler compound Y2RuPb, via FP-LMTO method
title_full_unstemmed	Prediction of phase transition, mechanical and electronic properties of inverse Heusler compound Y2RuPb, via FP-LMTO method
title_sort	prediction of phase transition, mechanical and electronic properties of inverse heusler compound y2rupb, via fp-lmto method
publisher	World Scientific Publishing Co. Pte Ltd
publishDate	2016
url	http://eprints.utm.my/id/eprint/72180/ https://www.scopus.com/inward/record.uri?eid=2-s2.0-84961392311&doi=10.1142%2fS0129183116501072&partnerID=40&md5=35525f81a728781f7de95a0aeb5f52f0
_version_	1643656375015833600
score	13.211869

Prediction of phase transition, mechanical and electronic properties of inverse Heusler compound Y2RuPb, via FP-LMTO method

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