Stabilizing and increasing the magnetic moment of half-metals: The role of Li in half-Heusler LiMnZ (Z=N,P,Si)
- Univ. of California, Davis, CA (United States). Dept. of Physics
- Univ. of Illinois at Urbana-Champaign, IL (United States). Dept. of Physics
- RTBiQ, Inc., San Francisco, CA (United States)
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Johannes Gutenberg Univ., Mainz (Germany). Institut fuer Anorganische Chemie und Analytische
Due to their similarities to metastable zinc-blende half-metals, we systematically examined the half-Heusler compounds β -LiMn Z ( Z = N , P and Si) for their electronic, magnetic, and stability properties at optimized lattice constants and strained lattice constants that exhibit half-metallic properties. We also report the other phases of the half-Heusler structure (α and γ phases), but they are unlikely to be grown. The magnetic moments of these stable Li-based compounds are expected to reach as high as 4 μ B per unit cell when Z = Si and 5 μ B per unit cell when Z = N and P; however, the antiferromagnetic spin configuration is energetically favored when Z is a pnictogen. β -LiMnSi at a lattice constant 14% larger than its equilibrium lattice constant is a promising half-metal due to its large magnetic moment, large gap, and vibrational stability. The modified Slater-Pauling rule for these compounds is determined. Finally, we investigated a plausible method for developing half-metallic Li x Mn Z at equilibrium by tuning x, but this type of alloying introduces local structural changes that preclude half-metallicity.
- Research Organization:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Sponsoring Organization:
- USDOE National Nuclear Security Administration (NNSA)
- Grant/Contract Number:
- AC52-07NA27344
- OSTI ID:
- 1812579
- Alternate ID(s):
- OSTI ID: 1180035
- Report Number(s):
- LLNL-JRNL-696741; 825786; TRN: US2213263
- Journal Information:
- Physical Review. B, Condensed Matter and Materials Physics, Vol. 91, Issue 6; ISSN 1098-0121
- Publisher:
- American Physical Society (APS)Copyright Statement
- Country of Publication:
- United States
- Language:
- English
Web of Science
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