Investigation of the Physical Properties of 211 MAX Phase Material Cr2TlN${\rm Cr}_2{\rm TlN}$ with DFT and DFT+U Methods

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