Ya.A. Peshkov, Yu.A. Yurakov, K.A. Barkov, V.A. Terekhov, G.P. Potudanskii, S.I. Kurganskii, S.A. Ivkov, Y.G. Semov, A.I. Bazlov, E.P. DomashevskayaAbstract We present a combined investigation of the electronic structure of bulk arc-melted full-Heusler Co2-xFe1+xSi (
x = 0, 0.5, 1) and CoFeSi alloys using density functional theory and ultrasoft X-ray emission spectroscopy. We perform first-principles calculations of the spin-polarized total and partial density of states for the Co and Fe 3
d (
s,
p) as well as for the Si 3
s (
p,
d) orbitals. It is demonstrated that only Co2FeSi alloy exhibits a half-metallic behavior. However, the inverse CoFe2Si alloy shows pseudogap and high spin polarization at the Fermi level. We carry out ultrasoft X-ray emission Si L2,3 measurements, which provide the information about the local partial density of states of Si 3
s and 3
d orbitals in the valence band localized on Si atoms. We compare the measured spectra with our theoretical calculations and discuss them in terms of the contribution of
s and
d-electrons to the bonding. The Si and transition-metals
sd and
dd bonding formation is shown in the Co2−xFe1+xSi and CoFeSi alloys. The high spin polarization values, along with the extremely high Curie temperature, make these compounds potential candidates for spintronic applications.
Опубликовано: 5 марта 2022https://doi.org/10.1140/epjb/s10051-022-00303-2