Structural, electronic and magnetic properties of Fe nanowires encapsulated in boron nitride nanotubes
Available online 4 November 2009.
The structural, electronic and magnetic properties of Fe nanowire encapsulated in zigzag (n,0) BNNTs (8≤n≤15) have been investigated systematically using the first-principles PAW potential within DFT under GGA. Among the eight Fe@(n,0) systems, only the Fe@(8,0) system is formed endothermically, the other larger systems are formed exothermically. Therefore it is expected that thicker Fe nanowires would be pulled spontaneously into larger BNNTs by forces amounting to a fraction of a nanonewton. The high spin polarization and magnetic moments of the Fe@(n,0) systems coming solely from the Fe nanowire imply the Fe@(n,0) systems can be applied to the circuits that demand preferential transport of electrons with a specific spin, in particular for Fe@(12,0) and Fe@(13,0) systems.
Keywords: Iron nanowire; BN nanotube; Electronic structure; Magnetic properties; First-principle calculation
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