Advanced Theory and Simulations, Год журнала: 2024, Номер unknown
Опубликована: Окт. 24, 2024
Abstract This study utilizes Perdew‐Burke‐Ernzerhof (PBE) and PBE+U exchange‐correlation functionals to investigate the electronic, magnetic, structural properties of . The spin polarization calculations indicate that predicted material exhibits ferromagnetic in bulk when U = 0 eV. As parameter increases from 1 eV, it demonstrates antiferromagnetic behavior with magnetic moment per Cr atom 2.17 supercell method reveals in‐plane (in‐AFM1) state is more stable than state, in‐AFM2, in‐AFM3 equals eV respectively. analysis electron band structures density states suggests displays metallic characteristics due hybridization Cr‐d N‐p Tl‐p states. compound found be mechanically as Born–Huang criteria. elastic moduli are successfully assessed using Voigt–Reuss–Hill approximation. Poisson's Pugh's ratios show ductile nature. low Young's modulus value minimum thermal conductivity suggest could an excellent candidate for barrier coating applications. Further, projected undergoes confirmation its dynamic stability via phonon spectra analysis, showing no negative or imaginary frequencies.
Язык: Английский