First-principles investigation of the structural, electronic, magnetic, thermodynamic and optical properties of the cubic Sr1-xMnxS ternary alloys

Abstract

This article reports the structural, electronic, magnetic, thermodynamic and optical properties of the Sr1-xMnxS ternary alloys, this type of research is useful for discovering a new efficient material suitable for spintronic. The systematic calculations were performed using density functional theory under the framework of the full potential linearized augmented plane wave (FP-LAPW). It is verified that all the investigated systems are in a stable ferromagnetic phase in comparison to the other magnetic structures. The optimized structural properties reveal that the calculated equilibrium lattice parameters decrease with the increase of the concentration of Mn elements, and some other features were computed too, such as the bulk modulus (B) and its pressure derivatives (B′). The study revealed important prediction about the spin polarized band structure and electronic density of state calculations for Sr1-xMnxS that exhibit semiconducting nature. In addition, the analysis of the magnetic properties of Sr1-xMnxS alloys shows that the value of the total magnetic moment equal to 5μB per Mn atom. Moreover, the thermodynamic properties are studied and investigated using the quasi-harmonic model. Finally, the optical properties are described by calculating the absorption coefficients, dielectric function along with real and imaginary part of the dielectric function.