中文摘要：

本文采用第一性原理密度泛函理论系统地研究了Cu原子掺杂ZnS纳米线的结构、电子性质和磁性质．所有掺杂纳米线的形成能比纯纳米线的形成能低，说明掺杂过程是放热的．并且Cu原子趋于替代纳米线的表面的Zn原子．电子结构显示Cu掺杂纳米线是半金属铁磁半导体材料，在自旋电子学方面有重要应用．

英文摘要：

The electronic and magnetic properties of ZnS nanowires doped with Cu atoms are compara- tively studied in terms of the first-principles calculation. The formation energies of doped nanowires are smaller than that of the pristine one, indicating that the doing process is an exothermic reaction. The calculation shows Cu atom preferring to the surface position. The electronic structures show that ZnS doped with Cu atoms are the halffmetallic ferromagnetic semiconductors and have important applications in spintronics.