The emergence of all-
d-metal Heusler alloys has opened up new pathways for the design of advanced functional materials. In this work, we employ first-principles electronic structure calculations to systematically investigate the electronic and magnetic properties of 27 all-
d-metal Heusler compounds following the stoichiometry
, where
Co, Rh, Ir,
V, Cr, Mn, and
Ti, Zr, Hf. Electronic band structure calculations show a consistent minority-spin pseudogap across the series, the width and characteristics of which are strongly dependent on the
d-band broadening introduced by
(Rh, Zr) and
(Ir, Hf) transition metals. Magnetically, these materials largely follow the
Slater–Pauling rule, driven by exactly 12 occupied minority-spin bands at the
point. Notably, substituting Co with Rh or Ir significantly redistributes the magnetization, drastically reducing the
X-site spin magnetic moment while amplifying the spin magnetic moments on the
Y-site atoms. This study provides a comprehensive understanding of the interplay between structural symmetry, orbital hybridization, and magnetism in all-
d-metal Heuslers, highlighting their promise for future spintronic applications.
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