A novel class of one-dimensional Ta4 TMTe4 (TM = Cr, Fe, Co and Ni) compounds with strain-switched magnetic states

Physical Chemistry Chemical Physics : PCCP
Dengfeng LiJunjie He

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.

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Methods Mentioned

BETA
AFM

Software Mentioned

Vienna ab initio simulation package ( VASP )

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