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

Abstract

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.