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

M. Labair, H. Rached, D. Rached, S. Benalia, B. Abidri, R. Khenata (), R. Ahmed, S. Bin Omran, A. Bouhemadou and S. V. Syrotyuk
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M. Labair: Laboratoire des Matériaux Magnétiques, Faculté des Sciences, Université Djillali Liabès de Sidi Bel-Abbès, Sidi Bel-Abbès 22000, Algérie
H. Rached: Laboratoire des Matériaux Magnétiques, Faculté des Sciences, Université Djillali Liabès de Sidi Bel-Abbès, Sidi Bel-Abbès 22000, Algérie†Département de Physique, Faculté des Sciences, Université Hassiba Benbouali, Chlef 02000, Algérie
D. Rached: Laboratoire des Matériaux Magnétiques, Faculté des Sciences, Université Djillali Liabès de Sidi Bel-Abbès, Sidi Bel-Abbès 22000, Algérie
S. Benalia: Laboratoire des Matériaux Magnétiques, Faculté des Sciences, Université Djillali Liabès de Sidi Bel-Abbès, Sidi Bel-Abbès 22000, Algérie
B. Abidri: Laboratoire des Matériaux Magnétiques, Faculté des Sciences, Université Djillali Liabès de Sidi Bel-Abbès, Sidi Bel-Abbès 22000, Algérie
R. Khenata: #x2021;Laboratoire de Physique Quantique et de Modélisation Mathématique (LPQ3M), Département de Technologie, Université de Mascara, 29000-Algeria
R. Ahmed: #xA7;Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, UTM, Skudai, 81310 Johor, Malaysia
S. Bin Omran: #xB6;Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia
A. Bouhemadou: #x2225;Laboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of Science, University of Setif 1, 19000 Setif, Algeria
S. V. Syrotyuk: *Semiconductor Electronics Department, National University, “Lviv Polytechnic”, S. Bandera Str. 12, Lviv 79013, Ukraine

International Journal of Modern Physics C (IJMPC), 2016, vol. 27, issue 09, 1-15

Abstract: 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.

Keywords: Heusler alloys; electronic structure; elastic constants; optical properties (search for similar items in EconPapers)
Date: 2016
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DOI: 10.1142/S0129183116501072

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