Strain-tunable magnetic order and electronic structure in 2D CrAsS
arXiv:1907.02439 · doi:10.1016/j.jmmm.2019.165941
Abstract
The effect of strain on the magnetic order and band structure of single-layer CrAsS has been investigated by first-principles calculations based on density functional theory. We found that single-layer CrAsS was an antiferromagnetic (AFM) semiconductor, and would have a phase transition from AFM state to ferromagnetic (FM) state by applying a uniaxial tensile strain of 2.99\% along the y-direction or compressive strain of 1.76\% along the x-direction. The underlying physical mechanism of strain-dependent magnetic stability was further elucidated as the result of the competition between the direct exchange and indirect superexchange interactions. Moreover, band gap exhibit a abrupt change along with phase transition of magnetic order. Our study provides an intuitional approach to design strain-modulated spintronic devices.
arXiv comment7 pages, 6 figures
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