Exploring the Elastic, Magnetic, Thermodynamic and Electronic Properties of XNNi3 (X: Cd, In) Cubic Anti-Perovskites

  • Jounayd Bentounes Faculty of Exact Sciences and Computer Sciences, Abdelhamid Ibn Badis University, Mostaganem, Algeria https://orcid.org/0000-0003-2660-7102
  • Amal Abbad Laboratory of Technology and Solids Properties, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, Mostaganem, Algeria https://orcid.org/0009-0006-1622-5564
  • Wissam Benstaali Laboratory of Technology and Solids Properties, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, Mostaganem, Algeria https://orcid.org/0000-0003-4634-6210
  • Kheira Bahnes Laboratory of Technology and Solids Properties, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, Mostaganem, Algeria https://orcid.org/0009-0007-3676-1126
  • Noureddine Saidi Laboratory of Technology and Solids Properties, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, Mostaganem, Algeria https://orcid.org/0009-0004-5343-8572
DOI: https://doi.org/10.26565/2312-4334-2024-4-27
Keywords: Anti-Perovskites, Electronic band structure, Elastic constants, First-principles calculations, Thermodynamic properties

Abstract

Density functional theory is used to investigate the structural, electronic, thermodynamic and magnetic properties of the cubic anti-perovskites InNNi3 and CdNNi3. Elastic and electronic properties were determined using generalized gradient approximation (GGA) and local spin density approximation (LSDA) approaches. The quasi-harmonic Debye model, using a set of total energy versus volume calculations is applied to study the thermal and vibrational effects. The results show that the two compounds are strong ductile and satisfy the Born-Huang criteria, so they are mechanically stable at normal conditions. Electronic properties show that the two compounds studied are metallic and non-magnetic. The thermal effect on the bulk modulus, heat capacity, thermal expansion and Debye temperature was predicted.

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Published
2024-12-08
Cited
How to Cite
Bentounes, J., Abbad, A., Benstaali, W., Bahnes, K., & Saidi, N. (2024). Exploring the Elastic, Magnetic, Thermodynamic and Electronic Properties of XNNi3 (X: Cd, In) Cubic Anti-Perovskites. East European Journal of Physics, (4), 262-273. https://doi.org/10.26565/2312-4334-2024-4-27
Issue
No. 4 (2024): East European Journal of Physics
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Original Papers

Copyright (c) 2024 Jounayd Bentounes, Amal Abbad, Wissam Benstaali, Kheira Bahnes, Noureddine Saidi

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