| 引用本文格式: Song Han,Zhang Hong-Yi,Ping Shu-Yue,Dong Bo-Fang,Zhao Yi-Dan,Shi Jin-Lei. Investigation on spin-splitting and half-metallicity of silicene bilayer nanotube [J]. J. At. Mol. Phys., 2023, 40(1): 012004 (in Chinese) [宋涵,张红怡,平淑月,董博方,赵毅丹,史金磊. 硅烯双层纳米管自旋劈裂及半金属特性研究 [J]. 原子与分子物理学报, 2023, 40(1): 012004] |
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| 硅烯双层纳米管自旋劈裂及半金属特性研究 |
| Investigation on spin-splitting and half-metallicity of silicene bilayer nanotube |
| 摘要点击 543 全文点击 135 投稿时间：2021-11-04 修订日期：2021-11-30 |
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| DOI编号
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| 中文关键词
硅烯双层纳米管 自旋劈裂 半金属 第一性原理计算 |
| 英文关键词
Bilayer silicene nanotube Spin-splitting Half-metallicity First-principles calculations |
| 基金项目
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| 中文摘要
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| 在低维材料体系中寻找半金属，对实现纳米自旋电子器件具有重要的研究意义。基于第一性原理密度泛函理论计算方法，研究了AB堆栈的双层硅烯结构及其自旋极化的电子结构间的映射关系，发现其导带底和价带顶都具有负的变形势。基于此，我们预测硅烯双层在弯曲应力作用下，原本简并的空间自旋分布对称性打破，其自旋简并的电子态会出现自旋劈裂，因此双层硅烯纳米管会出现我们预期的半金属性。计算结果表明，AB堆栈结构的硅烯双层纳米管(55, 0)出现了半金属态，并且具有较好的磁稳定性。该结果对低维材料体系实现半金属性提供理论借鉴。 |
| 英文摘要
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| Searching for half-metallicity in low-dimensional materials has important significance for the realization of nano-spintronic devices. Based on first-principles calculations, we investigate that the relationship between the AB-stacking structure and the antiferromagnetic configuration for the ground state of the bilayer silicene. Moreover, we theoretically show that bilayer silicene nanotube can reach half-metallicity. Due to the negative deformation potential of conduction band minimum and valence band maximum of bilayer silicene, the originally degenerate spatial spin distribution symmetry will be broken under bending, and the energetic degeneracy of opposite spin states is lifted. Combined with the result from the first-principles calculations, we find that the bilayer silicene nanotube (55, 0) has half-metallicity and good magnetic stability. This result provides a theoretical guidance for the realization of half-metallicity of low-dimensional material systems. |
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