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First-principles study of structural, elastic, electronic, and thermal properties of the ternary intermetallic GdTiGe and GdTiSi

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Abstract

The full-potential linearized augmented plane wave (FP-LAPW) method using the generalized-gradient approximation (GGA) and the local density approximation (LDA) within the framework of density functional theory (DFT) is applied to the study of structural, elastic, electronic and thermal properties of CeScSi-type GdTiGe and CeFeSi-type GdTiSi intermetallic compounds. Elastic constants are calculated to investigate stability criteria and the mechanical nature of the studied materials. Both compounds are found to be mechanically anisotropic, and ductile, and meet the elastic stability criteria. To complete the fundamental characteristics of both compounds, we have analyzed the thermodynamic properties using the quasi-harmonic Debye model. The obtained results are in a favorable agreement with available experimental and theoretical data.

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Authors and Affiliations

  1. Modeling and Simulation in Materials Science Laboratory, Djillali Liabès University, 22000, Sidi Bel-Abbes, Algeria

    O. Akel & B. Abbar

  2. Structure, Elaboration and Applications of Molecular Materials (SEA2M), Exact Sciences and Computer Sciences Faculty, University of Abdelhamid Ibn Badis, 27000, Mostaganem, Algeria

    Z. F. Meghoufel & M. Benkadour Benatia

  3. Laboratory of Exact Sciences and Computer Sciences Faculty, University of Abdelhamid Ibn Badis, 27000, Mostaganem, Algeria

    H. Abbassa

Authors
  1. O. Akel
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  2. B. Abbar
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  3. Z. F. Meghoufel
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  4. H. Abbassa
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  5. M. Benkadour Benatia
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Correspondence to O. Akel.

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This article is part of the Topical Collection on Proceedings of the 2nd International Workshop on Magnetic Materials and Nanomaterials (MMN 2018), Boumerdes, Algeria, 1-4 October 2018

Edited by Abderrahim Guittoum

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Akel, O., Abbar, B., Meghoufel, Z.F. et al. First-principles study of structural, elastic, electronic, and thermal properties of the ternary intermetallic GdTiGe and GdTiSi. Hyperfine Interact 240, 13 (2019). https://doi.org/10.1007/s10751-018-1544-9

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  • DOI: https://doi.org/10.1007/s10751-018-1544-9

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