Electronic and magnetic properties of metal-doped BN sheet: A first-principles study

Literature Information

Publication Date 2010-06-07
DOI 10.1039/B918183K
Impact Factor 3.676
Authors

Y. G. Zhou, J. Xiao-Dong, Z. G. Wang, H. Y. Xiao, F. Gao, X. T. Zu


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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 μB, and Co-doped BN sheet becomes a narrow-gap semiconductor with a magnetic moment of 1.0 μB. 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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