Study of structural, electronic and magnetic properties of Ti doped Co2FeGe Heusler alloy: Co2Fe1−x Ti x Ge (x = 0, 0.5, and 0.75)

Tunability of structural, magnetic and electronic properties of Co2FeGe Heusler alloy is experimentally demonstrated by doping Ti in the Fe site (i.e. Co2Fe1−x Ti x Ge), followed by in-depth first principle calculations. Co2FeGe in its pure phase shows very high saturation magnetization, Curie temperature and spin-wave stiffness constant which were reported in our earlier work. With gradual increase in Ti doping concentration (x = 0.5 and 0.75), the experimental saturation magnetization is found to be decreased to 4.3 μ B/f.u. and 3.1 μ B/f.u. respectively as compared to the parent alloy (x = 0) having the saturation magnetization of 6.1 μ B/f.u. Variation of spinwave stiffness constant is also studied for different x and found to be decreasing from peak value of 10.4 nm2 meV (for x = 0) to the least value of 2.56 nm2 meV for x = 0.5. Justification of the experimental results is given with first principle calculations. Computational phase diagram of the alloys is found in terms of formation energy showing that the doping in Fe site (i.e. Co2Fe1−x Ti x Ge) is more stable rather than in Co site (i.e. Co2−x FeTi x Ge). The change in magnetic moment and half-metallicity with Ti doping concentration is better explained under GGA + U approach as compared to GGA approach signifying that the electron–electron correlation (U) has a distinct role to play in the alloys. Effect of variation of U for Ti atom is studied and optimized with reference to the experimental results. The dynamical stability of the Co2Fe1−x Ti x Ge alloy crystal structure is explained in terms of phonon dispersion relations and the effect of U on the phonon density of states is also explored. Close agreement between the experimental and theoretical results is observed.