A systematic computational study of electronic, mechanical, and optical properties of Fe1−xCox alloy

Abstract This report demonstrates the systematic study of electronic, mechanical, and optical properties of Fe1−xCox alloy (x = 0.00, 0.05, 0.10, 0.15, 0.20, and 0.25) using plane wave ultrasoft pseudopotential based on spin-polarized density functional theory. The upshots expose overlapped of valence and conductance states and confirms electronic bands polarization. The energy bands are significantly shifted with increasing Co atoms. The dispersion energies reveal anisotropic behavior of electronic energy levels. The density of states manifests strong electronic interaction between Co and Fe atoms. The spin polarization is mainly attributed from the exchange interactions among electronic spins, which confirms the strong electron-electron interactions. Subsequently, spin polarization induces spin magnetic moments. Minority spin states are dominant for Fe1−xCox alloy, which significantly changed the electronic properties. Moreover, Elastic constants confirm that all the phases of Fe1−xCox alloy are mechanically stable, and the higher elastic modulus manifests better performance of the resistance to shape change and against uniaxial tensions. The optical properties of FeCo alloy exhibit strong interrelation with atomic composition of Fe and Co. The loss spectra reveal high plasmonic resonance that can be chemically tuned through atomic composition. The spin magnetic moments and high plasmonic resonance make the Fe1−xCox alloys as the prominent mechanically stable materials for magneto-optical applications.