Han Yilin, Wu Yang, Li Tingzhou, Khenata R, Yang Tie, Wang Xiaotian
School of Physical Science and Technology, Southwest University, Chongqing 400715, China.
School of Materials Science and Engineering, Guilin University of Electronic Technology, Guilin 541004, China.
Materials (Basel). 2018 May 15;11(5):797. doi: 10.3390/ma11050797.
We apply First-principles theory to study the electronic structure as well as the magnetic and mechanical characteristics of YRhTiGe, a newly-designed Y-based quaternary equiatomic Heusler compound. This compound is half-metallic in nature with a ferromagnetic ground state. The total magnetic moment of YRhTiGe is 2 μ and it obeys the Slater-Pauling rule, M = Z - 18, where M and Z are the total magnetic moment and total number of valence electrons, respectively. The magnetic and half-metallic behaviors at its equilibrium and strained lattice constants have been discussed in detail. In addition, for FM-type YRhTiGe, its polycrystalline mechanical features such as Poisson's ratio, Lame constants, Kleinman parameter and hardness, are also computed according to the well-known Voigt-Reuss-Hill approximation. We investigate the mechanical anisotropy of YRhTiGe using the directional dependences of the Young's modulus and the shear modulus. Finally, we prove this compound is structurally and mechanically stable. This theoretical investigation provides further insight into the application of Y-based compounds as spintronic materials.
我们应用第一性原理理论来研究新型Y基四元等原子Heusler化合物YRhTiGe的电子结构以及磁学和力学特性。该化合物本质上是半金属性的，具有铁磁基态。YRhTiGe的总磁矩为2 μ，并且它遵循斯莱特-泡利规则，M = Z - 18，其中M和Z分别是总磁矩和价电子总数。已经详细讨论了其在平衡晶格常数和应变晶格常数下的磁学和半金属行为。此外，对于铁磁型YRhTiGe，还根据著名的Voigt-Reuss-Hill近似计算了其多晶力学特性，如泊松比、拉梅常数、克莱曼参数和硬度。我们利用杨氏模量和剪切模量的方向依赖性研究了YRhTiGe的力学各向异性。最后，我们证明该化合物在结构和力学上是稳定的。这一理论研究为Y基化合物作为自旋电子材料的应用提供了进一步的见解。
