Wang Xiaotian, Cheng Zhenxiang, Liu Guodong
School of Physical Science and Technology, Southwest University, Chongqing 400715, China.
Institute for Superconducting & Electronic Materials (ISEM), University of Wollongong, Wollongong 2500, Australia.
Materials (Basel). 2017 Sep 14;10(9):1078. doi: 10.3390/ma10091078.
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 μ per formula unit. (Damewood et al. , , 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 μ 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.
最近的一项理论研究表明，具有半赫斯勒结构的金属间化合物LiMnZ（Z = N，P）在其应变晶格常数下表现出半金属（HM）行为，并且这些合金的磁矩预计每个化学式单位高达5μ。（Damewood等人，，064409）。这项工作启发我们去寻找具有最大磁矩的新型基于赫斯勒合金的半金属。借助第一性原理计算，我们发现XCrZ（X = K，Rb，Cs；Z = S，Se，Te）合金在其最稳定相的平衡和应变晶格常数下表现出稳健的半金属性质，磁矩为5μ，而LiCrZ（Z = S，Se，Te）合金在其一介稳相中可观察到优异的HM性质。此外，还讨论了II型排列的LiCrZ（Z = S，Se，Te）合金中均匀应变的影响。
