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Title: Two prospective Li-based half-Heusler alloys for spintronic applications based on structural stability and spin–orbit effect

To search for half-metallic materials for spintronic applications, instead of using an expensive trial-and-error experimental scheme, it is more efficient to use first-principles calculations to design materials first, and then grow them. In particular, using a priori information of the structural stability and the effect of the spin–orbit interaction (SOI) enables experimentalists to focus on favorable properties that make growing half-metals easier. We suggest that using acoustic phonon spectra is the best way to address the stability of promising half-metallic materials. Additionally, by carrying out accurate first-principles calculations, we propose two criteria for neglecting the SOI so the half-metallicity persists. As a result, based on the mechanical stability and the negligible SOI, we identified two half-metals, β-LiCrAs and β-LiMnSi, as promising half-Heusler alloys worth growing.
Authors:
 [1] ; ORCiD logo [2] ;  [3] ;  [4] ;  [5] ;  [6] ;  [7] ; ORCiD logo [8]
  1. Nanjing Univ., Nanjing (China); Univ. of California, Davis, CA (United States)
  2. Univ. of California, Davis, CA (United States); LeapYear Technologies, Berkeley, CA (United States)
  3. Univ. of California, Davis, CA (United States); Donghua Univ., Shanghai (China)
  4. Donghua Univ., Shanghai (China)
  5. Univ. of California, Davis, CA (United States)
  6. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  7. Nanjing Univ., Nanjing (China)
  8. Johannes Gutenberg-Univ. Mainz, Mainz (Germany)
Publication Date:
Report Number(s):
LLNL-JRNL-742267
Journal ID: ISSN 0021-8979
Grant/Contract Number:
AC52-07NA27344
Type:
Accepted Manuscript
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 122; Journal Issue: 1; Journal ID: ISSN 0021-8979
Publisher:
American Institute of Physics (AIP)
Research Org:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEFENSE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
OSTI Identifier:
1411669
Alternate Identifier(s):
OSTI ID: 1368599