A DFT Approach to Structural, Electronic, and Thermodynamic Properties of Binary Rare-earth Nitrides REN (RE = Pr & Nd)

Authors

  • Suparn kumar Barmase Department of Physics, Govt. Motilal Vigyan Mahavidyalaya, Bhopal – 462008, M.P., India.
  • Hansraj Dhadse Department of Physics, Govt. Motilal Vigyan Mahavidyalaya, Bhopal – 462008, M.P., India
  • Purnima Singh Department of Physics, Govt. Motilal Vigyan Mahavidyalaya, Bhopal – 462008, M.P., India
  • Shubha Dubey Department of Physics, Barkatullah University, Bhopal, 462026, M.P., India
  • Jagdeesh Pataiya Department of Physics, Dr. Bhimrao Ambedkar Government College, Amla, Betul, 460551, M.P., India

DOI:

https://doi.org/10.61343/jcm.v3i01.103

Keywords:

Density of states, Structural parameters, metallicity, rare-earth

Abstract

In the present work, we apply density functional theory (DFT) with the PBE (Perdew–Burke–Ernzerhof) and WC (Wu–Cohen) exchange-correlation functionals using the generalized gradient approximation to investigate the structural, electronic, and thermodynamic properties of binary rare-earth nitrides REN (RE = Pr and Nd) compounds. Our computed structural parameters, such as equilibrium lattice constants, bond angles, and bond lengths, show excellent agreement with both experimental and previous theoretical results. The electronic properties of praseodymium and neodymium nitrides are examined through electronic band structure and density of states analyses. Additionally, we compute thermodynamic properties using the quasi-harmonic Debye model. This study provides a valuable basis for further experimental and theoretical exploration of the potential applications of these materials.

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Published

2025-03-25

How to Cite

1.
Barmase S kumar, Hansraj Dhadse, Purnima Singh, Shubha Dubey, Jagdeesh Pataiya. A DFT Approach to Structural, Electronic, and Thermodynamic Properties of Binary Rare-earth Nitrides REN (RE = Pr & Nd). J. Cond. Matt. [Internet]. 2025 Mar. 25 [cited 2025 Apr. 4];3(01):116-9. Available from: https://jcm.thecmrs.in/index.php/j/article/view/103

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Research Article

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