We present extensive first-principles calculations on the inverse full-Heusler compounds having the chemical formula $X_{2}YZ$, where $X=\text{Sc}$, Ti, V, Cr, or Mn; $Z=\text{Al}$, Si, or As; and the $Y$ ranges from Ti to Zn. Several of these compounds are identified to be half-metallic magnets. We show that the appearance of half-metallicity is associated in all cases with a Slater-Pauling behavior of the total spin-magnetic moment. There are three different variants of this rule for the inverse Heusler compounds depending on the chemical type of the constituent transition-metal atoms. Simple arguments regarding the hybridization of the $d$ orbitals of neighboring atoms can explain these rules. We expect our results to trigger further experimental interest in these types of half-metallic Heusler compounds.

• Received 22 October 2012

DOI:https://doi.org/10.1103/PhysRevB.87.024420