Li Dengfeng, Chen Ying, He Junjie
Institute for Quantum Information and Spintronics, School of Science, Chongqing University of Posts and Telecommunications, Chongqing, P. R. China.
Phys Chem Chem Phys. 2018 Mar 7;20(10):6990-6995. doi: 10.1039/c7cp07691f.
The development of one-dimensional (1D) nanowires with controllable magnetic properties is important for spintronic applications. Herein, we systematically investigated the structural, electronic, and magnetic properties of 1D transition-metal (TM) compounds (TaTMTe, TM = Cr, Fe, Co and Ni) through density functional theory (DFT) calculations. TaCrTe and TaFeTe are non-magnetic, while TaCoTe and TaNiTe are predicted to have antiferromagnetic ground states. Interestingly, uniaxial strain can induce nonmagnetism-ferromagnetism and nonmagnetism-antiferromagnetism transitions in TaCrTe and TaFeTe nanowires, respectively. Moreover, the antiferromagnetic ground states in TaCoTe and TaNiTe can be switched to ferromagnetic states through moderate strain. These strain-dependent magnetic moment and magnetic coupling transitions are related to the redistribution of d states in TM atoms. Our findings suggest a new route for facilitating the design of nanoelectronics and spintronics.
开发具有可控磁性能的一维（1D）纳米线对于自旋电子学应用至关重要。在此，我们通过密度泛函理论（DFT）计算系统地研究了一维过渡金属（TM）化合物（TaTMTe，TM = Cr、Fe、Co和Ni）的结构、电子和磁性能。TaCrTe和TaFeTe是非磁性的，而TaCoTe和TaNiTe预计具有反铁磁基态。有趣的是，单轴应变可分别在TaCrTe和TaFeTe纳米线中诱导非磁性 - 铁磁性和非磁性 - 反铁磁性转变。此外，TaCoTe和TaNiTe中的反铁磁基态可通过适度应变切换为铁磁态。这些应变相关的磁矩和磁耦合转变与TM原子中d态的重新分布有关。我们的发现为促进纳米电子学和自旋电子学的设计提供了一条新途径。
