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

Zhang, R. L.; Damewood, L.; Zeng, Y. J.; Xing, H. Z.; Fong, C. Y.; Yang, L. H.; Peng, R. W.; Felser, C.

doi:10.1063/1.4989989

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

Journal Article · Fri Jul 07 00:00:00 EDT 2017 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4989989· OSTI ID:1411669

Zhang, R. L. ^[1];

^[2]; Zeng, Y. J. ^[3]; Xing, H. Z. ^[4]; Fong, C. Y. ^[5]; Yang, L. H. ^[6]; Peng, R. W. ^[7];

^[8]

Nanjing Univ., Nanjing (China); Univ. of California, Davis, CA (United States)
Univ. of California, Davis, CA (United States); LeapYear Technologies, Berkeley, CA (United States)
Univ. of California, Davis, CA (United States); Donghua Univ., Shanghai (China)
Donghua Univ., Shanghai (China)
Univ. of California, Davis, CA (United States)
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Nanjing Univ., Nanjing (China)
Johannes Gutenberg-Univ. Mainz, Mainz (Germany)

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.

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Research Organization:: Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1411669

Alternate ID(s):: OSTI ID: 1368599

Report Number(s):: LLNL-JRNL-742267

Journal Information:: Journal of Applied Physics, Vol. 122, Issue 1; ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 17 works

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