Strain-tunable magnetic order and electronic structure in 2D CrAsS4

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS

卷:497

Article

Hu, Tengfei^1,2  Wan, Wenhui^1,2  Ge, Yanfeng^1,2  Liu, Yong^1,2 

[1] Yanshan Univ, State Key Lab Metastable Mat Sci & Technol, Sch Sci, Qinhuangdao 066004, Hebei, Peoples R China

[2] Yanshan Univ, Key Lab Microstruct Mat Phys Hebei Prov, Sch Sci, Qinhuangdao 066004, Hebei, Peoples R China

关键词: First-principles;    Electronic structure;    2D materials;    Magnetic order;   

DOI  :  10.1016/j.jmmm.2019.165941

来源: Elsevier

【 摘 要 】

Using first-principles calculations based on density-functional theory, the effects of strain on the magnetic order and band structure of single-layer CrAsS4 have been investigated systematically. By applying a uniaxial tensile strain of 2.99% along the y-direction or a compressive strain of 1.76% along the x-direction, the single-layer CrAsS4 is determined to be an antiferromagnetic (AFM) semiconductor that undergoes a phase transition from AFM to ferromagnetic (FM) state. Further, the physical mechanism underlying the strain-dependent magnetic stability is discovered to be a competition between direct exchange and indirect superexchange interactions between the nearest neighbour Cr atoms. Moreover, the bandgap exhibits an abrupt change that accompanies the phase transition in the magnetic order. Our study provides an intuitive approach to design the strain-modulated spintronic devices.

【 授权许可】

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