Generalized Slater-Pauling rule for the inverse Heusler compounds

Skaftouros S., ÖZDOĞAN K., Sasioglu E., Galanakis I.

PHYSICAL REVIEW B, vol.87, no.2, 2013 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 87 Issue: 2
  • Publication Date: 2013
  • Doi Number: 10.1103/physrevb.87.024420
  • Journal Name: PHYSICAL REVIEW B
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Yıldız Technical University Affiliated: Yes

Abstract

We present extensive first-principles calculations on the inverse full-Heusler compounds having the chemical formula X(2)YZ, where X = Sc, Ti, V, Cr, or Mn; Z = 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. DOI:10.1103/PhysRevB.87.024420