A novel class of one-dimensional Ta4TMTe4 (TM = Cr, Fe, Co and Ni) compounds with strain-switched magnetic states

作者：Li, Dengfeng; Chen, Ying; He, Junjie^*

来源：Physical Chemistry Chemical Physics, 2018, 20(10): 6990-6995.

DOI：10.1039/c7cp07691f

• SANDWICH MOLECULAR WIRE
• WALLED CARBON NANOTUBES
• AUGMENTED-WAVE METHOD
• HALF-METALLICITY
• AB-INITIO
• FERROMAGNETISM
• NANOWIRES
• MN
• NANORIBBONS
• STABILITY

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 (Ta4TMTe4, TM = Cr, Fe, Co and Ni) through density functional theory (DFT) calculations. Ta4CrTe4 and Ta4FeTe4 are non-magnetic, while Ta4CoTe4 and Ta4NiTe4 are predicted to have antiferromagnetic ground states. Interestingly, uniaxial strain can induce nonmagnetism-ferromagnetism and nonmagnetism-antiferromagnetism transitions in Ta4CrTe4 and Ta4FeTe4 nanowires, respectively. Moreover, the antiferromagnetic ground states in Ta4CoTe4 and Ta4NiTe4 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.

• 出版日期2018-3-14
• 单位重庆邮电大学