Computational study of structural, electronic, half-metallic and thermodynamic properties of Sr3X2O7 (X = Fe, Mn) compounds

Abstract

The structural, electronic, half-metallic and magnetic properties of Sr3Mn2O7, Sr3Mn2O7 and Sr3FeMnO7 have been investigated using the full-potential linearized augmented plane wave method. Besides, the thermodynamic properties of the materials of interest have been studied using the quasi-harmonic Debye model accommodating the lattice vibrations effects. Our results showed that Sr3Mn2O7 is an indirect half-metallic material with a band gap of 0.73 eV, while Sr3Fe2O7 and Sr3FeMnO7 exhibit a metallic behavior. The materials of interest are found to exhibit 100% spin polarization at the Fermi energy which make them potential candidates for electron-spin-based futuristic devices. The effect of pressure and temperature on the studied properties is found to be highly effective in tuning some of the macroscopic properties of the compounds in question. Our findings compare well with those existing in the literature.