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An analysis of structural phase transition and allied properties of cubic ReN and MoN compounds

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A Correction to this article was published on 19 January 2021

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Abstract

The present work aims at the study of structural, elastic, electronic, and thermodynamic properties of transition metal nitrides: ReN and MoN in the zinc-blende (B3) phase. The plane wave pseudopotential and norm-conserving pseudopotential have been applied in Quantum-Espresso code based on density-functional theory (DFT). The results show a first-order phase transition from B3 to B1 (rock-salt) structure at 42 GPa and 2.5 GPa for ReN and MoN respectively. The elastic behaviors of these compounds are also unfolded in this work. The brittleness of the ReN and ductility of MoN is identified with the help of Pugh’s index and Poisson’s ratio. The strong anisotropic behaviors of both compounds are detected under the influence of pressure. The electronic and bonding features of proposed compounds are evaluated by means of band structures, the density of states (DOS), Fermi surface, and charge density plots. The obtained results forecast the metallic behavior and ionic bonding of ReN and MoN in both phases: B3 and B1. Additionally, various thermodynamic properties are also investigated under high pressures and temperatures (from 0 to 2000 K). Conceivably, these properties are reported for the first time in the B3 structure of these compounds and will be useful for many applications in modern technologies as well.

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Acknowledgments

Author 2 is grateful to Mr. Talal Ali Al Naqbi, Line manager, Ministry of Education, UAE for his kind support and motivation.

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Authors and Affiliations

  1. Department of Physics, Government College Harrai, Chindwara, M.P., India

    Madhu Sarwan

  2. Ministry of Education, Abu Dhabi, United Arab Emirates

    Faisal Shareef M.

  3. Department of Physics, Barkatullah University, Bhopal, M.P., 462026, India

    Sadhna Singh

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  1. Madhu Sarwan
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  2. Faisal Shareef M.
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  3. Sadhna Singh
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All authors are contributed collectively for the completion of the work.

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Correspondence to Madhu Sarwan.

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The original online version of this article was revised: The presentation of Fig. 8 was incorrect.

Highlights

• Phase transition from B3→B1 for ReN and MoN are observed with the assist of density functional theory.

• Our results show brittle/ductile nature of ReN and MoN compounds.

• Pressure dependence of elastic properties are reported for the first time.

• Electronic property calculations, predict the metallic behaviour and ionic bonding of both compounds.

• Thermodynamic properties are calculated for the first time.

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Sarwan, M., M., F. & Singh, S. An analysis of structural phase transition and allied properties of cubic ReN and MoN compounds. J Mol Model 27, 1 (2021). https://doi.org/10.1007/s00894-020-04615-x

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  • DOI: https://doi.org/10.1007/s00894-020-04615-x

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