Theoretical Simulation of mechanical, phonon dispersion and related electronic crystal properties of Niobium: a DFT study

Abstract

In this research, we investigate the mechanical, phonon dispersion, and electronic properties of Niobium (Nb) using Density Functional Theory (DFT). Utilizing the Quantum ESPRESSO package, we performed comprehensive DFT calculations to predict Nb's properties at the atomic level. Mechanical properties were assessed by calculating the elastic constants, bulk modulus, shear modulus, and Young’s modulus. Phonon dispersion relations were obtained using density functional perturbation theory (DFPT) to evaluate dynamic stability. The electronic properties were analyzed through the band structure and density of states (DOS).The results obtained indicate that Nb exhibits exceptional mechanical stability, with elastic constants validating its robustness under high stress. Phonon dispersion analysis revealed the presence of imaginary frequencies, confirming dynamic instability. The results of electronic structure analysis demonstrated Nb's metallic nature, with significant d-orbital contributions near the Fermi level, affirming its excellent electrical conductivity. Overall, our findings contribute to the understanding and provide crucial atomic-level insights into Nb, guiding future experimental work and material development for advanced technological applications.