Structural, mechanical, electronic, thermal, and optical properties of the inverse-Heusler compounds X_(2)RuPb(X = La, Sc): a first-principles investigation (12 pages)

• A. Bouazza ^[1] ; M. Khirat ^[2] ; M. Larbi ^[2] ; N. Bettahar ; D. Rached
  1. [1] University of Tiaret, Algeria
  2. [2] Djillali Liabes University of Sidi Bel-Abbes, Algeria
• Localización: Revista Mexicana de Física, ISSN-e 0035-001X, Vol. 69, Nº. 5, 2023
• Idioma: inglés
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• Resumen

  • Topological insulators are novel quantum material states with insulating bulk band gaps and topologically protected metallic surface states that have been extensively studied owing to their intriguing properties for spintronic and quantum-computing applications. The structural, mechanical, electronic, thermal, and optical properties of inverse Heusler compounds La_(2)RuPb and, Sc_(2)RuPb in two Hg_(2)CuTi, Cu_(2)MnAl-type structures were calculated using the full potential linear muffin-tin orbital simulation methodology as implemented in the computer code,which is based on density functional theory.We employed the local-density approximation for the exchange and correlation potential (XC) terms. Consequently, the optical characteristics of La_(2)RuPb, Sc_(2)RuPb and elastic constants Cijand their corresponding elasticmoduli were computed for the first time. According to our structural calculations, La_(2)RuPb is more stable in its Hg_(2)CuTi-type structure than Sc_(2)RuPb in its Cu_(2)MnAl-type structure. However, the mechanical characteristics demonstrate their stability in the final stages of elastic deformation.