Ab initio investigation of structural, elastic, dynamic, and electronic properties of YN binary rare earth nitride in ZB cubic phase

Abstract

This research employs ab initio calculations, utilizing the FP-LAPW method as implemented in WIEN2k and the PP-PW method in QUANTUM ESPRESSO, within the framework of the GGA-PBE approximation, to investigate the physical properties of the rare earth nitride binary YN. Structural parameters of YN are determined, yielding predictive results consistent with recent calculations. Furthermore, a comprehensive investigation into mechanical behavior and elastic properties confirms the mechanical stability of YN in its cubic ZB structure. An analysis of the anisotropy coefficient reveals its elastic anisotropy. The dynamic stability of YN is investigated through PW-scf calculations using DFPT theory, enabling the calculation of phonon spectra, frequencies, and polarization vectors. These findings affirm the stability of YN material in the B3 structure, which can be experimentally synthesized. Electronic properties are probed, showing semiconductor behavior, utilizing GGA mBJ, and YS PBE0 methods to ascertain band gap values in the B3 structure. This suggests its potential for adoption in optoelectronic and photonic devices.