w-BN(001)B面上铁(钴、镍)纳米线的高自旋极化研究

Study on High-Spin-Polarization of Fe(Co,Ni) Nanowires on w-BN (001)

文章用密度泛涵理论(DFT)和广义梯度近似(GGA)研究了铁、钴和镍在纤锌矿结构氮化硼(w-BN)(001)B面上排列的纳米线的电子结构和磁性,计算了原子的磁矩和态密度,发现在w-BN(001)的B面上的铁和钴纳米线具有高自旋极化的特性,并与孤立的铁、钴和镍原子线的电子结构进行了比较研究,这种高自旋极化材料在微电子器件中可以用作自旋过滤器.

Using density functional theory（DFT）within the generalized gradient approximation（GGA）, The electronic structure and magnetism of the monoatomic Fe（ Co, Ni） nanowires on the wurtzite boron nitride（w-BN） （001） B surface were studied, the spin moments and density of states of atoms in the nanostructures were calculated, and the comparison with the electronic structure of the isolated Fe（Co, Ni）chains was made. It is found that Fe and Co nanowlres on the w-BN（001）B surface are high- spin-polarized. These high-spin-polarized materials can be used as spin-filters in microelectronic devices.