Structural, electronic and magnetic properties of linear monoatomic chains adsorption on beryllium oxide nanotube: First-principle study

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• 作者：Liang-Cai Ma ; ^{maliangcai@126.com} ; Hong-Sheng Zhao ; Wen-Jie Yan
• 关键词：Transition metal ; BeO nanotube ; Electronic structure ; Magnetic property ; First-principle calculation
• 刊名：Journal of Magnetism and Magnetic Materials
• 出版年：2013
• 出版时间：March, 2013
• 年：2013
• 卷：330
• 期：Complete
• 页码：174-180
• 全文大小：989 K

文摘

By using first-principle calculations, we have systematically investigated the structural, electronic and magnetic properties of six 3d transition metals (TM=Sc, Ti, V, Cr, Mn and Fe) linear monoatomic chains adsorbed on the (5,5) single-walled beryllium oxide nanotube (BeONT) at five different sites. The results indicate that all TM chains can be spontaneously adsorbed on the outer surface of the BeONT; and the O site is the most stable adsorption site for all TM chains with the highest binding energies, while the adsorption on the Z site is unstable. The dispersion character occurs in energy band curves of stable TM/BeONT systems and brings about the band gap disappearance in comparison with that of pure (5,5) BeONT. Interestingly, the Ti/BeONT and V/BeONT systems at O site show half-metal character; Cr at O site and Fe at O site as well as V at H site have high spin polarization P(E_F) and these adsorbed systems are usable in spintronics devices. The TM chain adsorbed BeONT systems exhibit high stability, promising electronic properties and high magnetic moments, which may be useful for a wide variety of next-generation nanoelectronic device components.