The effect of strain on the magnetic order and band structure of single-layer CrAsS4 has been investigated by first-principles calculations based on density functional theory. We found that single-layer CrAsS4 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.
@article{arxiv.1907.02439,
title = {Strain-tunable magnetic order and electronic structure in 2D CrAsS$_4$},
author = {Tengfei Hu and Wenhui Wan and Yanfeng Ge and Yong Liu},
journal= {arXiv preprint arXiv:1907.02439},
year = {2021}
}