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Unified explanation of chemical ordering, the Slater-Pauling rule, and half-metallicity in full Heusler compounds

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Ferrante,  Yari
Nano-Systems from Ions, Spins and Electrons, Max Planck Institute of Microstructure Physics, Max Planck Society;

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Parkin,  Stuart S. P.       
Nano-Systems from Ions, Spins and Electrons, Max Planck Institute of Microstructure Physics, Max Planck Society;

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Citation

Faleev, S. V., Ferrante, Y., Jeong, J., Samant, M. G., Jones, B., & Parkin, S. S. P. (2017). Unified explanation of chemical ordering, the Slater-Pauling rule, and half-metallicity in full Heusler compounds. Physical Review B, 95(4): 045140. doi:10.1103/PhysRevB.95.045140.


Cite as: https://hdl.handle.net/21.11116/0000-0009-75CA-0
Abstract
In the present work we developed an orbital coupling model for cubic full Heusler compounds that provides a unified set of rules that account for the chemical ordering, magnetic moment, and composition of the most promising candidates for half-metallicity. The origin and limitations of the rules are clearly described. To the best of our knowledge all of the several dozen half-metallic Heusler compounds known in the literature that follow the Mt=Nt−24 or Mt=Nt−28 generalized Slater-Pauling behavior satisfy the derived half-metallicity rule. Calculations performed by using density functional theory—performed for 259 compounds—confirm the validity of our model and derived rules for broad classes of Heusler compounds.