Valence electron rules for prediction of half-metallic compensated-ferrimagnetic behaviourof Heusler compounds with complete spin polarization

Abstract

In this work, a rule for predicting half-metallic compensated-ferrimagnets in the class ofHeusler compounds will be described. This concept results from combining the well-knownSlater–Pauling rule with the Kübler rule. The Kübler rule states that Mn on the Y position inHeusler compounds tends to a highly localized magnetic moment. When strictly followingthis new rule, some candidates in the class of Heusler compounds are expected to becompletely compensated-ferrimagnetic but with a spin polarization of 100% at the Fermienergy. This rule is applied to three examples within the class of Heusler compounds.All discussion of the materials is supported by electronic structure calculations.