Research unveils Rubik's cube-like Heusler materials with potential for thermoelectric applications
Researchers from the Hefei Institutes of Physical Science of the Chinese Academy of Sciences have designed Slater-Pauling (S-P) Heusler materials with a unique structure resembling a Rubik's cube. These materials exhibit semiconductor-like properties and have potential in thermoelectric applications. In traditional semiconductor Heusler alloys, the number of valence electrons follows a specific rule. However, these S-P Heusler compounds defy this rule while still displaying semiconductor behavior. In this study, the team focused on two Heusler systems: Ti-Fe-Sb and M-Co-Sn (M = Ti, Zr, Hf). Within these two systems, they predicted the thermodynamically stable TiFe 1.5 Sb and MCo 1.33 Sn S-P semiconductors. he researchers explained the unique properties of these compounds. In addition to the known half-Heusler (HH) and full-Heusler (FH) local geometries, these S-P structures contain defective-HH (DH) and defective-FH (...