A DFT study on the electronic structure for iridium nitride under high pressure

Abstract

We present density functionary theory (DFT) calculations on the structural parameters and electronic structure for iridium nitride by using the generalized gradient approximation (GGA) and the Perdew-BurkeErnserhof (PBE) exchange-correlation functional. The lattice parameters and bulk modulus (B 0 ) for the ground state are obtained, and the energy band structure and electron densities of states (DOS) of IrN 2 are presented. It is found that IrN 2 has a very close indirect energy gap. There is a strong covalent bond between the two nearest N atoms. This gives rise to a very high elastic modulus of IrN 2 and reveals the quasimolecular nature of the N 2 in IrN 2 crystal. Lattice parameters, bulk modulus, and the electronic structure of IrN 2 under high pressure have also been investigated based on DFT. The compressibility along three cell vectors is very close to each other. The band gap increases a little with the pressure even when the pressure is up to 100 Gpa.

Interplay of thermochemistry and Structural Chemistry, the journal (volume 19, 2008) and the discipline

“…Li et al [320] performed density functional theory calculations on the structural parameters and electronic structure of iridium nitride and presented the results in the last article of issue 6. Enthalpy of formation data is absent from experiment: however, ab initio theory has advanced our understanding of IrN both as solid [321] and as a diatomic molecule [322].…”

From Stability to Superconductivity: A First-Principles Investigation of Sr–N Phases under Pressures and the N-Enhanced Tc Phenomenon

“…Furthermore, N-rich materials boast remarkable physical properties. Iridium nitride, for instance, displays a high elastic modulus, indicating potential applications requiring structural integrity . Certain metal nitride polymorphs have also been shown to possess radiation resistance, making them interesting candidates for use in harsh environments …”

“…Iridium nitride, for instance, displays a high elastic modulus, indicating potential applications requiring structural integrity. 31 Certain metal nitride polymorphs have also been shown to possess radiation resistance, 32 making them interesting candidates for use in harsh environments. 33 Interestingly, recent studies have shown that Sr exhibits superconductivity (SC) under moderate pressure conditions.…”