This title appears in the Scientific Report :
2014
Please use the identifier:
http://dx.doi.org/10.1103/PhysRevB.90.064408 in citations.
Please use the identifier: http://hdl.handle.net/2128/9122 in citations.
Voids-driven breakdown of the local-symmetry and Slater-Pauling rule in half-metallic Heusler compounds
Voids-driven breakdown of the local-symmetry and Slater-Pauling rule in half-metallic Heusler compounds
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 ful...
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Personal Name(s): | Galanakis, I. (Corresponding Author) |
---|---|
Şaşıoğlu, E. / Blügel, S. / Özdoğan, K. | |
Contributing Institute: |
Quanten-Theorie der Materialien; IAS-1 Quanten-Theorie der Materialien; PGI-1 |
Published in: | Physical Review B Physical review / B, 90 90 (2014 2014) 6 6, S. 064408 064408 |
Imprint: |
College Park, Md.
APS
2014
|
DOI: |
10.1103/PhysRevB.90.064408 |
Document Type: |
Journal Article |
Research Program: |
Spin-based and quantum information |
Link: |
OpenAccess |
Publikationsportal JuSER |
Please use the identifier: http://hdl.handle.net/2128/9122 in citations.
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. |