Sarwan Madhu, M Faisal Shareef, Singh Sadhna
Department of Physics, Government College Harrai, Chindwara, M.P., India.
Ministry of Education, Abu Dhabi, United Arab Emirates.
J Mol Model. 2020 Dec 9;27(1):1. doi: 10.1007/s00894-020-04615-x.
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.
本工作旨在研究闪锌矿（B3）相的过渡金属氮化物ReN和MoN的结构、弹性、电子和热力学性质。基于密度泛函理论（DFT）的Quantum-Espresso代码中应用了平面波赝势和守恒规范赝势。结果表明，ReN和MoN分别在42 GPa和2.5 GPa时发生从B3到B1（岩盐）结构的一级相变。这项工作还揭示了这些化合物的弹性行为。借助普格指数和泊松比确定了ReN的脆性和MoN的延展性。在压力影响下检测到这两种化合物都具有很强的各向异性行为。通过能带结构、态密度（DOS）、费米面和电荷密度图对所提出化合物的电子和键合特征进行了评估。所得结果预测了ReN和MoN在B3和B1两相中的金属行为和离子键合。此外，还研究了在高压和高温（从0到2000 K）下的各种热力学性质。可以想象，这些性质在这些化合物的B3结构中是首次报道，并且对现代技术中的许多应用也将是有用的。
