Electronic and magnetic properties of BNC ribbons
Electronic and magnetic properties of BNC ribbons
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DOI：
10.1103/physrevb.72.205429
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发表时间：
2005-11-01
影响因子：
3.7
通讯作者：
Natori, A
中科院分区：
文献类型：
--
作者：
Nakamura, J;Nitta, T;Natori, A
研究了由B、N和C原子组成的锯齿形边缘端接氢原子的六角结合蜂窝带的电子和磁学性质。我们在局域自旋密度泛函理论中使用了第一性原理全能电子结构计算。BN薄带的能隙主要由边缘态决定，并且随着带宽的增加而单调减小。对于具有不同锯齿形边缘的金属BNC带，C和BN或Nb的基态变为亚铁磁性，这源于边界态和边界态的共存。
Both electronic and magnetic properties have been studied for hexagonally bonded honeycomb ribbons consisting of B, N, and C atoms, with zigzag edges terminated by H atoms. We have used first-principles total-energy electronic-structure calculations within the local spin-density functional theory. The energy gap of BN ribbons is dominated by the edge states and it decreases monotonically with increasing ribbon width. For metallic BNC ribbons with different zigzag edges, C and BN or NB, the ground state becomes ferrimagnetic; this originates from the coexistence of the border state and the edge state.