With the intention to reveal the effect of the substitution, Ti-doped InSb alloy, we accomplished a first-principles prediction within the FPLAPW+lo method. We used GGA-PBEsol scheme attached with the improved TB-mBJ approach to predict structural, electronic, and magnetic properties of In1-xTixSb with concentration x=0, 0.125, 0.25, 0.50, 0.75, 0.875, and 1. Our lattice parameters are found in favorable agreement with the available theoretical and experimental data. The calculation shows that all structures are energetically stable. The substitutional doping transforms the ionic character of the InSb compound in half-metallic ferromagnetic comportment for concentration x = 0, 0.125, 0.25, and 0.50, with a spin polarization of 100% at the Fermi level, and metallic nature for In0.25Ti0.75Sb and In0.125Ti0.875Sb. The total magnetic moments are also estimated at about 1 mu;B. In0.875Ti0.125Sb, In0.75Ti0.25Sb, and In0.50Ti0.50Sb have half-metallic ferromagnets comportment and they can be upcoming applicants for spintronics applications.

In this paper, we studied the magnetic stability, structural, elastic and electronic properties of Ir2FeAl full Heusler compound in the regular phase (Cu2MnAl, prototype L2[Formula: see text], by using the first principle of density functional theory, with the generalized approximation of the GGA gradient. We found that the ferromagnetic state of Ir2FeAl is more stable than the nonmagnetic configuration at their lattice parameters equilibrium. This result was confirmed by the calculation of the cohesive energy. The stability is asserted by the elastic constants and the conditions of the mechanical stability criterion. The band structure and the calculated densities of states (DOS) of this alloy show a semi-metallic behavior. The ferromagnetic performance of Ir2FeAl is confirmed by the total magnetic moment of 4.28 [Formula: see text], where its major contribution comes from Fe atoms. We estimated the Debye temperature of Ir2FeAl from the average speed of sound. This is the first quantitative theoretical prediction of the elastic properties of the Ir2FeAl compound, and it still awaits experimental confirmation.