期刊
COMPUTATIONAL MATERIALS SCIENCE
卷 110, 期 -, 页码 102-108出版社
ELSEVIER
DOI: 10.1016/j.commatsci.2015.08.010
关键词
MoS2; Strain; Magnetic states; Magnetic anisotropy; Density functional theory
资金
- Program for New Century Excellent Talents in University [NCET-10-0169]
- Scientific Research Fund of Hunan Provincial Education Department [10K065]
- National Natural Science Foundation of China [10874143]
- Hunan Provincial Innovation Foundation for Postgraduate [CX2012B273]
Developing effective method to manipulate electronic structures, magnetic states of two-dimensional (2D) materials is vital to realize its application in nanoscale devices. In present work, we investigate the strain control of magnetic states and magnetic anisotropy of single Fe atom doped single-layer MoS2 (Fe-MoS2) sheet using density functional theory (DFT). When the biaxial tensile strain reaches 3.5%, the system undergoes transition of magnetic state from 2.04 mu(B) to 4 mu(B). Some excellent electronic features, such as spin-gapless semiconductor and bipolar magnetic semiconductor are induced in Fe-MoS2 system by the strain. Moreover, the magnetic anisotropy energy is sensitive to the strain. Fe-MoS2 system shows spin reorientation transition from out-of-plane to in-plane magnetization when the strain is larger than 3%. The effective approach of controlling and switching magnetism of Fe-MoS2 will broaden its application in spintronics. (C) 2015 Elsevier B.V. All rights reserved.
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