Stabilizing and increasing the magnetic moment of half-metals: The role of Li in half-Heusler LiMnZ (Z=N,P,Si)
Abstract
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.
- Authors:
-
- 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
- Publication Date:
- Research Org.:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA)
- OSTI Identifier:
- 1812579
- Alternate Identifier(s):
- OSTI ID: 1180035
- Report Number(s):
- LLNL-JRNL-696741
Journal ID: ISSN 1098-0121; 825786; TRN: US2213263
- Grant/Contract Number:
- AC52-07NA27344
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review. B, Condensed Matter and Materials Physics
- Additional Journal Information:
- Journal Volume: 91; Journal Issue: 6; Journal ID: ISSN 1098-0121
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 36 MATERIALS SCIENCE; half-Heusler alloy; half-metal; antiferromagnetic semiconductor
Citation Formats
Damewood, L., Busemeyer, B., Shaughnessy, M., Fong, C. Y., Yang, L. H., and Felser, C. Stabilizing and increasing the magnetic moment of half-metals: The role of Li in half-Heusler LiMnZ (Z=N,P,Si). United States: N. p., 2015.
Web. doi:10.1103/physrevb.91.064409.
Damewood, L., Busemeyer, B., Shaughnessy, M., Fong, C. Y., Yang, L. H., & Felser, C. Stabilizing and increasing the magnetic moment of half-metals: The role of Li in half-Heusler LiMnZ (Z=N,P,Si). United States. https://doi.org/10.1103/physrevb.91.064409
Damewood, L., Busemeyer, B., Shaughnessy, M., Fong, C. Y., Yang, L. H., and Felser, C. Fri .
"Stabilizing and increasing the magnetic moment of half-metals: The role of Li in half-Heusler LiMnZ (Z=N,P,Si)". United States. https://doi.org/10.1103/physrevb.91.064409. https://www.osti.gov/servlets/purl/1812579.
@article{osti_1812579,
title = {Stabilizing and increasing the magnetic moment of half-metals: The role of Li in half-Heusler LiMnZ (Z=N,P,Si)},
author = {Damewood, L. and Busemeyer, B. and Shaughnessy, M. and Fong, C. Y. and Yang, L. H. and Felser, C.},
abstractNote = {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.},
doi = {10.1103/physrevb.91.064409},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 6,
volume = 91,
place = {United States},
year = {Fri Feb 06 00:00:00 EST 2015},
month = {Fri Feb 06 00:00:00 EST 2015}
}
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Works referencing / citing this record:
Two prospective Li-based half-Heusler alloys for spintronic applications based on structural stability and spin–orbit effect
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