Nonlocal exchange interaction removes half-metallicity in graphene nanoribbons
Nonlocal exchange interaction removes half-metallicity in graphene nanoribbons
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DOI：
10.1021/nl070593c
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发表时间：
2007-08-01
期刊：
影响因子：
10.8
通讯作者：
Luo, Yi
中科院分区：
文献类型：
--
作者：
Rudberg, Elias;Salek, Pawel;Luo, Yi
研究了带边石墨烯带的带隙。虽然早期在LDA水平上的计算表明，当施加交叉带电场时，边缘石墨烯带变成半金属，但我们的混合密度泛函计算表明，有限的石墨烯带表现为半半导体。自旋相关的带隙可以在很宽的范围内变化，使得自旋电子学中的许多应用成为可能。
Band gap studies of zigzag-edge graphene ribbons are presented. While earlier calculations at LDA level show that zigzag-edge graphene ribbons become half-metallic when cross-ribbon electric fields are applied, our calculations with hybrid density functional demonstrate that finite graphene ribbons behave as half-semiconductors. The spin-dependent band gap can be changed in a wide range, making possible many applications in spintronics.