Spintronic properties of Li1.5Mn0.5Z (Z=As, Sb) compounds in the Cu2Sb structure

Damewood, L.; Fong, C. Y.; Klein, B. M.; Yang, L. H.; Felser, C.

doi:10.1016/j.jmmm.2014.10.117

Title: Spintronic properties of Li_1.5Mn_0.5Z (Z=As, Sb) compounds in the Cu₂Sb structure

Journal Article · Sun Mar 01 00:00:00 EST 2015 · Journal of Magnetism and Magnetic Materials

DOI:https://doi.org/10.1016/j.jmmm.2014.10.117· OSTI ID:1811756

Damewood, L. ^[1]; Fong, C. Y. ^[1]; Klein, B. M. ^[1]; Yang, L. H. ^[2]; Felser, C. ^[3]

Univ. of California, Davis, CA (United States)
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Johannes Gutenberg Univ., Mainz (Germany)

We have investigated the spintronic properties of two formula units of Li_1.5Mn_0.5Z (Z=As, Sb), in the Cu₂Sb tetragonal crystal structure based on first-principles density-functional theory calculations, at, and near, their equilibrium (minimum total energy) lattice constants. Two groups of configurations, A and B, are formed for each type of alloy by interchanging Mn with each Li located at four different positions with respect to Li₄Z₂. Mn has four nearest neighbors in group-A and has one nearest neighbor in group-B. The bonding features of the alloys are compared to the ionic bonding in Li₄Z₂, and the tetragonal structure of cubic LiMnZ. The magnetic moments of these compounds are reasonably large and range from 3.724 to 4.056 μB, where μB is the Bohr magneton. Both group-B Li₃MnZ₂, with Z=As, exhibit half-metallic properties at their equilibrium lattice constants while only group-A of the Z=Sb compounds are half-metals. Both the modified Slater–Pauling–Kübler rule and the ionic model can predict the magnetic moments of the alloys showing half-metallicity. The modified rule can be used for exploring other potential half-metals in this class of material.

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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:: 1811756

Alternate ID(s):: OSTI ID: 1249897

Report Number(s):: LLNL-JRNL-696742; 825787; TRN: US2213195

Journal Information:: Journal of Magnetism and Magnetic Materials, Vol. 377, Issue N/A; ISSN 0304-8853

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 3 works

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Ferromagnetic
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Title: Spintronic properties of Li1.5Mn0.5Z (Z=As, Sb) compounds in the Cu2Sb structure

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Title: Spintronic properties of Li_1.5Mn_0.5Z (Z=As, Sb) compounds in the Cu₂Sb structure