Voids-driven breakdown of the local-symmetry and Slater-Pauling rule in half-metallic Heusler compounds

Galanakis, I.; Özdoğan, K.; Şaşıoğlu, E.; Blügel, S.

doi:10.1103/PhysRevB.90.064408

Journal Article

FZJ-2014-04171

Voids-driven breakdown of the local-symmetry and Slater-Pauling rule in half-metallic Heusler compounds

Galanakis, I. (Corresponding Author) ; Şaşıoğlu, E.FZJ* ; Blügel, S.FZJ* ; Özdoğan, K.

2014
APS College Park, Md.

Physical review / B 90(6), 064408 (2014) [10.1103/PhysRevB.90.064408]

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Please use a persistent id in citations: http://hdl.handle.net/2128/9122 doi:10.1103/PhysRevB.90.064408

Abstract: Slater-Pauling (SP) rules connect the magnetic and electronic properties of the half-metallic (HM) Heuslercompounds. Employing first-principles electronic structure calculations we explore the validity of the SP rulesin the case of transition from HM semi-Heusler compounds to various cases of HM full-Heusler compounds.We show that the coherent-potential approximation yields half-metallicity and thus a generalized version of theSP rules can be derived. On the contrary, supercell calculations, which are expected to describe the experimentalsituation more accurately, show that the energy gap considerably shrinks for the intermediate compounds and inseveral cases the half-metallicity is completely destroyed. The origin of this behavior is attributed to the voids,which influence the symmetry of the lattice.

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