First-Principles Investigation of Ti2.25Co0.75Si and Ti2.25Co0.75Si0.5X0.5 (X = As and Sb) Heusler Alloys: Spin-Polarized Electronic, Magnetic, and Mechanical Properties
First-Principles Investigation of Ti2.25Co0.75Si and Ti2.25Co0.75Si0.5X0.5 (X = As and Sb) Heusler Alloys: Spin-Polarized Electronic, Magnetic, and Mechanical Properties
复制标题
Ti2.25Co0.75Si 和 Ti2.25Co0.75Si0.5X0.5（X = As 和 Sb）Heusler 合金的第一性原理研究：自旋极化电子、磁性和机械性能
DOI：
10.1007/s10948-020-05758-x
复制
发表时间：
2020-11
影响因子：
1.8
通讯作者：
Liying Wang
中科院分区：
文献类型：
--
作者：
Yue Wang;Yuan Liu;Haolei Cheng;Liying Wang
高自旋极化材料是自旋电子器件中很有前途的候选材料。本文采用第一性原理计算方法计算了Ti2.25Co0.75Si和Ti2.25Co0.75Si0.5X0.5 (X = As和Sb) Heusler合金的自旋极化电子结构、磁性和力学性能。结果表明，Ti2.25Co0.75Si和Ti2.25Co0.75Si0.5Sb0.5是100%自旋极化的铁磁性半金属，而Ti2.25Co0.75Si0.5As0.5是零间隙半金属。证实了Ti2.25Co0.75Si和Ti2.25Co0.75Si0.5X0.5的完全自旋极化特性对静水应变和单轴应变具有鲁棒性。弹性常数和声子谱的结果证明了Ti2.25Co0.75Si和Ti2.25Co0.75Si0.5X0.5合金的力学和动态稳定性。此外，磁各向异性结果表明，在单轴应变作用下，Ti2.25Co0.75Si的易磁轴可以从面内方向调整到面外方向。Ti2.25Co0.75Si和Ti2.25Co0.75Si0.5X0.5 （X = As和Sb）合金在自旋电子器件中具有潜在的应用前景。
High-spin-polarized materials are the promising candidates in spintronic devices. Here, the spin-polarized electronic structure, magnetism, and mechanical properties of Ti2.25Co0.75Si and Ti2.25Co0.75Si0.5X0.5 (X = As and Sb) Heusler alloys were calculated by first-principles calculations. The results show that Ti2.25Co0.75Si and Ti2.25Co0.75Si0.5Sb0.5 are ferromagnetic half-metals with 100% spin polarization, while Ti2.25Co0.75Si0.5As0.5 is a zero-gap half-metal. The complete spin-polarized characteristics of Ti2.25Co0.75Si and Ti2.25Co0.75Si0.5X0.5 are confirmed to be robust to hydrostatic and uniaxial strains. The results of the elastic constants and phonon spectra demonstrate the mechanical and dynamic stabilities of Ti2.25Co0.75Si and Ti2.25Co0.75Si0.5X0.5 alloys. Furthermore, the magnetic anisotropy results show that the easy magnetic axis of Ti2.25Co0.75Si can be tuned from the in-plane direction to the out-of-plane one under the uniaxial strains. Ti2.25Co0.75Si and Ti2.25Co0.75Si0.5X0.5 (X = As and Sb) alloys are promising candidates for the potential application in spintronic devices.
登录
查看更多内容
影响因子：
4
作者：
S. Wurmehl;G. Fecher;H. Kandpal;V. Ksenofontov;C. Felser;Hong‐ji Lin
通讯作者：
S. Wurmehl;G. Fecher;H. Kandpal;V. Ksenofontov;C. Felser;Hong‐ji Lin
影响因子：
3.7
作者：
Kresse, G;Furthmuller, J
通讯作者：
Furthmuller, J
影响因子：
3.7
作者：
Steiner, Soner;Khmelevskyi, Sergii;Kresse, Georg
通讯作者：
Kresse, Georg
影响因子：
3.7
作者：
Enkovaara, J;Ayuela, A;Nieminen, RM
通讯作者：
Nieminen, RM
影响因子：
2.7
作者：
E. Bayar;N. Kervan;S. Kervan
通讯作者：
E. Bayar;N. Kervan;S. Kervan