Spin Switch of the Transition-Metal-Doped Boron Nitride Sheet through H/F Chemical Decoration

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• 作者：Junjie He ; Na Jiao ; Chunxiao Zhang ; Huaping Xiao ; Xiaoshuang Chen ; Lizhong Sun
• 刊名：Journal of Physical Chemistry C
• 出版年：2014
• 出版时间：May 1, 2014
• 年：2014
• 卷：118
• 期：17
• 页码：8899-8906
• 全文大小：549K
• 年卷期：v.118,no.17(May 1, 2014)
• ISSN：1932-7455

文摘

The effect of H/F chemical decoration on the spin switch of a single 3d transition-metal (TM = Mn, Fe, Co) doped boron nitride (BN) sheet is systematically studied using density functional theory plus Hubbard U (DFT+U). It is found that the ground spin state of a TM embedded in a BN sheet is sensitive to the value of the on-site Coulomb energy. Interestingly, we find that the spin of the Fe鈥揃N system is switched from 鈥渟pin ON (S = 5/2)鈥?to 鈥渟pin OFF (S = 0)鈥?for H decoration and from 鈥渟pin high (S = 2)鈥?to 鈥渟pin low (S = 1/2)鈥?for H-decorated Mn鈥揃N and F-decorated Co鈥揃N systems. Such spin state switching can open a new route to realize the applications of TM-doped BN for spintronics and quantum information.