基于第一性原理计算,理论预测到吸附在氮化硼纳米管上的Au-V(Cr)原子线呈现半金属性:费米面上的态密度在多数自旋方向上呈金属性而在少数自旋方向上呈半导体性.吸附在氮化硼纳米管上的Au-V(Cr)原子线的半金属性起源于孤立的Au-V(Cr)原子线.计算得到单原胞的总磁矩为玻尔磁子的整数倍,这也是半金属性的一个显著特征.
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