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首页> 外文期刊>The European physical journal, B. Condensed matter physics >Defective graphene and nanoribbons: electronic, magnetic and structural properties
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Defective graphene and nanoribbons: electronic, magnetic and structural properties

机译:石墨烯和纳米带的缺陷:电子,磁性和结构特性

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We make use of first-principles calculations, based on the density functional theory (DFT), to investigate the alterations at the structural, energetic, electronic and magnetic properties of graphene and zigzag graphene nanoribbons (ZGNRs) due to the inclusion of different types of line and punctual defects. For the graphene it is found that the inclusion of defects breaks the translational symmetry of the crystal with drastic changes at its electronic structure, going from semimetallic to semiconductor and metallic. Regarding the magnetic properties, no magnetization is observed for the defective graphene. We also show that the inclusion of defects at ZGNRs is a good way to create and control pronounced peaks at the Fermi level. Furthermore, defective ZGNRs structures show magnetic moment by supercell up to 2.0 mu B. For the non defective ZGNRs is observed a switch of the magnetic coupling between opposite ribbon edges from the antiferromagnetic to the ferrimagnetic and ferromagnetic configurations.
机译:我们利用基于密度泛函理论(DFT)的第一性原理计算来研究由于石墨烯和之字形石墨烯纳米带(ZGNRs)的结构,能量,电子和磁性性质的变化,这归因于不同类型的线和守时缺陷。对于石墨烯,发现缺陷的存在破坏了晶体的平移对称性,其电子结构发生了急剧变化,从半金属变为半导体和金属。关于磁性,没有观察到缺陷石墨烯的磁化。我们还表明,在ZGNR处包含缺陷是在费米能级上创建和控制明显峰的好方法。此外,有缺陷的ZGNR结构显示出高达2.0μB的超级单元磁矩。对于无缺陷的ZGNR,可以观察到相对带状边缘之间的磁耦合从反铁磁配置转换为亚铁磁配置和铁磁配置。

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