Study of Electronic, Magnetic and Optical Properties of Inverse Heusler Al-loys Ti2ScX (X=Si,Sn): Density Functional Theory Method

In this research, the electronic, magnetic and optical properties of inverse Heusler alloys Ti2ScX (X=Si,Sn) were studied using the Quantum Espresso software package based on the density functional theory. The results of the electronic properties investigation showed that both alloys are half-metals in their equilibrium lattice constant and exhibit 100% spin polarization around the Fermi level. The indirect half-metallic band gap for Ti2ScSi and Ti2ScSn alloys were obtained as 0.35eV and 0.11eV, respectively. Furthermore, considering the high values of the Curie temperature of Ti2ScX (X=Si, Sn) alloys, it can be concluded that these alloys are stable at room temperature. Analyzing magnetic properties revealed that Ti2ScX (X=Si,Sn) alloys exhibit ferromagnetic behavior in their stable structure, and their total magnetic moment is 7µB/f.u., which is in good agreement with the Slater-Pauling rule. Consequently, it can be inferred Heusler alloys Ti2ScX (X=Si,Sn) are half-metal ferromagnetism. Additionally, the optical properties of these alloys suggest their potential as electromagnetic waves absorbers.