Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu 610054, PR China.
Phys Chem Chem Phys. 2010 Jul 21;12(27):7588-92. doi: 10.1039/b918183k. Epub 2010 Jun 7.
The electronic and magnetic properties of a BN sheet doped with 3d transition metals (Fe, Co and Ni) have been investigated using ab initio calculations. Our calculations show many interesting physical properties in a metal-doped BN sheet. A Fe-doped BN sheet is a half-metal with the magnetic moment of 2.0 micro(B), and Co-doped BN sheet becomes a narrow-gap semiconductor with a magnetic moment of 1.0 micro(B). However, no magnetic moment is induced on a Ni-doped BN sheet, which has the same band gap as a pristine BN sheet. Furthermore, Fe atom easily forms an isolated particle on the BN sheet, while Ni and Co atoms are likely to form a sheet-supported metal nanotemplate. These results are useful for spintronics application and could help in the development of magnetic nanotructures and metallic nanotemplate at room temperature.
使用第一性原理计算研究了掺杂 3d 过渡金属（Fe、Co 和 Ni）的 BN 片的电子和磁性质。我们的计算表明，在金属掺杂的 BN 片中存在许多有趣的物理性质。Fe 掺杂的 BN 片是具有 2.0 μB 磁矩的半金属，而 Co 掺杂的 BN 片则变成具有 1.0 μB 磁矩的窄带隙半导体。然而，Ni 掺杂的 BN 片没有诱导出磁矩，其能带隙与原始 BN 片相同。此外，Fe 原子容易在 BN 片上形成孤立颗粒，而 Ni 和 Co 原子则可能形成片支撑的金属纳米模板。这些结果对自旋电子学应用很有用，并有助于开发室温下的磁性纳米结构和金属纳米模板。
