An analysis of structural phase transition and allied properties of cubic ReN and MoN compounds
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ORIGINAL PAPER
An analysis of structural phase transition and allied properties of cubic ReN and MoN compounds Madhu Sarwan 1 & Faisal Shareef M. 2 & Sadhna Singh 3 Received: 13 September 2020 / Accepted: 16 November 2020 # Springer-Verlag GmbH Germany, part of Springer Nature 2020
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. Keywords Phase transition . Density functional theory . Electronic properties . Elastic properties . Thermodynamic properties
Introduction In recent years, the transition metal compounds have been a subject of prodigious alertness from engineering specialists due to their prevalent choice of applications and captivating properties like photoluminescence, superconductivity, super
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. * Madhu Sarwan [email protected] 1
Department of Physics, Government College Harrai, Chindwara, M.P., India
2
Ministry of Education, Abu Dhabi, United Arab Emirates
3
Department of Physics, Barkatullah University, Bhopal, M.P. 462026, India
hardness, high melting point, magnetic properties, dominant superconductivity, etc. [1–5]. These transition metal compounds possess a distinctive behavior in their diverse crystal phases: perovskite (ABO3), rock-salt (B1), and zinc-blende (B3). In ABO3 structure, they are the best picks for electrode material, fuel cell, and for many other abstruse devices [6, 7]. This structure disp
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