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

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

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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.

Item Type:Article
Uncontrolled Keywords:Heusler alloys, optical properties
Subjects:Q Science > QC Physics
ID Code:72180
Deposited By: Fazli Masari
Deposited On:22 Nov 2017 12:07
Last Modified:22 Nov 2017 12:07

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