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

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.

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PhysRevB.95.045140.pdf (Publisher version), 3MB
 
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https://doi.org/10.1103/PhysRevB.95.045140 (Publisher version)
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 Creators:
Faleev, Sergey V.1, Author
Ferrante, Yari2, Author
Jeong, Jaewoo1, Author
Samant, Mahesh G.1, Author
Jones, Barbara1, Author
Parkin, Stuart S. P.2, Author              
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1External Organizations, ou_persistent22              
2Nano-Systems from Ions, Spins and Electrons, Max Planck Institute of Microstructure Physics, Max Planck Society, ou_3287476              

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 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.

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 Dates: 2017-01-262017-01-15
 Publication Status: Published in print
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 Identifiers: BibTex Citekey: P13170
DOI: 10.1103/PhysRevB.95.045140
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Title: Physical Review B
  Abbreviation : Phys. Rev. B
Source Genre: Journal
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Publ. Info: Woodbury, NY : American Physical Society
Pages: - Volume / Issue: 95 (4) Sequence Number: 045140 Start / End Page: - Identifier: ISSN: 1098-0121
CoNE: https://pure.mpg.de/cone/journals/resource/954925225008