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arXiv · 2001.02054

Theoretical study of structure and magnetism of Ga$_{1-x}$V$_x$Sb compounds for spintronic applications

Wenhui Wan·Shan Zhao·Chuang Wang·Yanfeng Ge·Yong Liu
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Abstract

In this paper, the structural, electronic and magnetic properties of Zinc-blende Ga1-xVxSb compounds, with x from dilute doping situation to extreme doping limiting, were systematically investigated by first-principles calculations. V atoms prefer to substitute the Ga atoms and the formation energy is lower in Sb-rich than Ga-rich growth condition. Meantime, the SbGa antisite defects can effectively decrease the energy barrier of substitution process, from 0.85 eV to 0.53 eV. The diffusion of V atom in GaSb lattice is through meta-stable interstitial sites with an energy barrier of 0.6 eV. At a low V concentration x = 0.0625, V atoms prefer a homogeneous distribution and an antiferromagnetic coupling among them. However, starting from x = 0.5, the magnetic coupling among V atoms changes to be ferromagnetic, due to enhanced superexchange interaction between eg and t2g states of neighbouring V atoms. At the extreme limiting of x = 1.00, we found that Zinc-blende VSb as well as its analogs VAs and VP are intrinsic ferromagneitc semiconductors, with a large change of light absorption at the curie temperature. These results indicate that Ga1-xVxSb compounds can provide a platform to design the new electronic, spintronic and optoelectronic devices.

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Wenhui Wan, Shan Zhao, Chuang Wang, Yanfeng Ge, Yong Liu. 2019-12-17. Theoretical study of structure and magnetism of Ga$_{1-x}$V$_x$Sb compounds for spintronic applications. https://doi.org/10.1063/1.5140817

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