The investigation of electronic, anisotropic elastic and lattice dynamical properties of MAB phase nanolaminated ternary borides: M2AlB2 (M=Mn, Fe and Co) under spin effects

Abstract

Abstract In the present study, the structural, electronic, magnetic, anisotropic elastic and lattice dynamic properties of the ternary metal borides M 2 A l B 2 ( M = M n , F e and C o ) known as MAB phases have been investigated by density functional theory. The obtained results from the structural optimizations show that all these compounds have negative formation enthalpy implying the thermodynamic stability and synthesizability. The spin effects on the M 2 A l B 2 phases have been studied with the plotted energy-volume curves for different magnetic phases (antiferromagnetic (AFM), ferromagnetic (FM), and paramagnetic (PM)) of these compounds. The stable magnetic phase for the M n 2 A l B 2 compound is found to be AFM while the magnetic nature of F e 2 A l B 2 and C o 2 A l B 2 compounds are FM. The calculated electronic band structures with the total and orbital projected partial density of electronic states imply that these ternary metal borides have metallic behavior. Also, the mentioned compounds have mechanical and dynamic stability due to the calculated elastic constants and the observed phonon dispersion curves. Some thermodynamic properties have been investigated by means of phonon dispersion curves. Furthermore, the anisotropic elastic properties have been visualized in three dimensions (3D) for Young’s modulus, linear compressibility, shear modulus, Poisson’s ratio, and sound wave velocities.