Electronic and Magnetic Properties of Bulk and Monolayer CrSi2: A First-Principle Study

被引：10
作者：
Chen, Shaobo [1 ]
Chen, Ying [1 ]
Yan, Wanjun [1 ]
Zhou, Shiyun [1 ]
Qin, Xinmao [1 ]
Xiong, Wen [2 ,3 ]
Liu, Li [4 ]
机构：
[1] Anshun Univ, Coll Elect & Informat Engn, Anshun 561000, Peoples R China
[2] Chongqing Univ, Dept Phys, Chongqing 400000, Peoples R China
[3] Chongqing Univ, Inst Condensed Matter Phys, Chongqing 400000, Peoples R China
[4] Yichang 1 Senior High Sch, Yichang 443000, Peoples R China
来源：
APPLIED SCIENCES-BASEL | 2018年 / 8卷 / 10期
关键词：
electronic property; magnetism; bulk CrSi2; monolayer CrSi2; first-principle; BORON-NITRIDE; FERROMAGNETISM; TRANSITION; NANOSHEETS; SILICENE; LAYERS; CR;
D O I：
10.3390/app8101885
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
We investigated the electronic and magnetic properties of bulk and monolayer CrSi2 using first-principle methods based on spin-polarized density functional theory. The phonon dispersion, electronic structures, and magnetism of bulk and monolayer CrSi2 were scientifically studied. Calculated phonon dispersion curves indicated that both bulk and monolayer CrSi2 were structurally stable. Our calculations revealed that bulk CrSi2 was an indirect gap nonmagnetic semiconductor, with 0.376 eV band gap. However, monolayer CrSi2 had metallic and ferromagnetic (FM) characters. Both surface and confinement effects played an important role in the metallic behavior of monolayer CrSi2. In addition, we also calculated the magnetic moment of unit cell of 2D multilayer CrSi2 nanosheets with different layers. The results showed that magnetism of CrSi2 nanosheets was attributed to band energy between layers, quantum size, and surface effects.
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页数：10
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