We present extensive first-principles calculations on the inverse full-Heusler compounds having the chemical formula X2YZ where (X = Sc, Ti, V, Cr or Mn), (Z = Al, Si or As) and the Y ranges from Ti to Zn. Several of these alloys are identified to be half-metallic magnets. We show that the appearance of half-metallicity is associated in all cases to a Slater-Pauling behavior of the total spin-magnetic moment. There are three different variants of this rule for the inverse Heusler alloys 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 on this type of half-metallic Heusler compounds.
@article{arxiv.1210.5816,
title = {Generalized Slater-Pauling rule for the inverse Heusler compounds},
author = {S. Skaftouros and K. Ozdogan and E. Sasioglu and I. Galanakis},
journal= {arXiv preprint arXiv:1210.5816},
year = {2013}
}