skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

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

Abstract

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:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1411669
Alternate Identifier(s):
OSTI ID: 1368599
Report Number(s):
LLNL-JRNL-742267
Journal ID: ISSN 0021-8979
Grant/Contract Number:  
AC52-07NA27344
Resource Type:
Journal Article: 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)
Country of Publication:
United States
Language:
English
Subject:
45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEFENSE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Zhang, R. L., Damewood, L., Zeng, Y. J., Xing, H. Z., Fong, C. Y., Yang, L. H., Peng, R. W., and Felser, C.. Two prospective Li-based half-Heusler alloys for spintronic applications based on structural stability and spin–orbit effect. United States: N. p., 2017. Web. doi:10.1063/1.4989989.
Zhang, R. L., Damewood, L., Zeng, Y. J., Xing, H. Z., Fong, C. Y., Yang, L. H., Peng, R. W., & Felser, C.. Two prospective Li-based half-Heusler alloys for spintronic applications based on structural stability and spin–orbit effect. United States. doi:10.1063/1.4989989.
Zhang, R. L., Damewood, L., Zeng, Y. J., Xing, H. Z., Fong, C. Y., Yang, L. H., Peng, R. W., and Felser, C.. Fri . "Two prospective Li-based half-Heusler alloys for spintronic applications based on structural stability and spin–orbit effect". United States. doi:10.1063/1.4989989. https://www.osti.gov/servlets/purl/1411669.
@article{osti_1411669,
title = {Two prospective Li-based half-Heusler alloys for spintronic applications based on structural stability and spin–orbit effect},
author = {Zhang, R. L. and Damewood, L. and Zeng, Y. J. and Xing, H. Z. and Fong, C. Y. and Yang, L. H. and Peng, R. W. and Felser, C.},
abstractNote = {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.},
doi = {10.1063/1.4989989},
journal = {Journal of Applied Physics},
number = 1,
volume = 122,
place = {United States},
year = {Fri Jul 07 00:00:00 EDT 2017},
month = {Fri Jul 07 00:00:00 EDT 2017}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Save / Share:

Works referenced in this record:

Projector augmented-wave method
journal, December 1994


Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


Special points for Brillouin-zone integrations
journal, June 1976

  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994


Accurate and simple analytic representation of the electron-gas correlation energy
journal, June 1992


Ab initiomolecular dynamics for liquid metals
journal, January 1993


Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965