Mechanical and thermodynamic properties of half-metallic ferromagnetism containing cobalt and titanium

International audienceWe have studied the structural, electronic, elastic, magnetic and Thermodynamic properties of Co-based full-Heusler alloys Co2TiSi and Co2TiGe. have been studied by first-principles full-potential linearized augmented plane wave (FPLAPW) method with the Generalized Gradient Approximation (GGA) based on density functional theory (DFT). This shows that the magnetic properties of the compound are dependent on electron concentration of main group element and all compunds are magnetic in their equilibrium L21 structure. The electronic structure report that, our compounds have half-metallic (HM) nature. The mechanical results show that these compounds are mechanically stable. and exhibit 100% spin polarization at the Fermi level where it can be shifted within the energy-gap. In addition, the quasi-harmonic Debye model is applied to determine the thermal properties of the alloy. © 2019 by authors