中文摘要：

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）原予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。

英文摘要：

The half-metallic behavior of Au-V（Cr） atomic wires adsorbed on armchair（5,5） boron nitride nanotube is obtained by performing spin polarized density functional calculations based on first-principles. The density of states shows metallic property at the Fermi level for the majority spin channel and semiconducting property in minority spin channel. The half-metallic behavior of quantum wires/nanotube complex originates from the free-standing Au-V （Cr） quantum wires. The obtained total magnetic moment with integer Bohr magneton per cell is a typical characteristic of half-metallic ferromagnets.