Journal
MATERIALS
Volume 10, Issue 9, Pages -Publisher
MDPI
DOI: 10.3390/ma10091078
Keywords
half-Heusler alloys; intermetallic materials; first-principles calculation
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Funding
- Australian Research Council
- Scientific Research Project for High Level Talent in Colleges and Universities of Hebei Province [GCC 2014042]
- Natural Science Foundation of Hebei Province [E2016202383]
- Chongqing City Funds for Distinguished Young Scientists [cstc2014jcyjjq50003]
- Program for Leading Talents in Science and Technology Innovation of Chongqing City [CSTCKJCXLJRC19]
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A recent theoretical work indicates that intermetallic materials LiMnZ (Z = N, P) with a half-Heusler structure exhibit half-metallic (HM) behaviors at their strained lattice constants, and the magnetic moments of these alloys are expected to reach as high as 5 mu(B) per formula unit. (Damewood et al. Phys. Rev. B 2015, 91, 064409). This work inspired us to find new Heusler-based half-metals with the largest magnetic moment. With the help of the first-principles calculation, we reveal that XCrZ (X = K, Rb, Cs; Z = S, Se, Te) alloys show a robust, half-metallic nature with a large magnetic moment of 5 mu(B) at their equilibrium and strained lattice constants in their most stable phases, while the excellent HM nature of LiCrZ (Z = S, Se, Te) alloys can be observed in one of their metastable phases. Moreover, the effects of uniform strain in LiCrZ (Z = S, Se, Te) alloys in type II arrangement have also been discussed.
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