Abstract
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.
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