Tuning Magnetism in Transition-Metal-Doped 3C Silicon Carbide Polytype

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• 作者：Jing Zhou ; Haiming Li ; Linjuan Zhang ; Jie Cheng ; Haifeng Zhao ; Wangsheng Chu ; Jinlong Yang ; Yi Luo ; Ziyu Wu
• 刊名：Journal of Physical Chemistry C
• 出版年：2011
• 出版时间：January 13, 2011
• 年：2011
• 卷：115
• 期：1
• 页码：253-256
• 全文大小：261K
• 年卷期：v.115,no.1(January 13, 2011)
• ISSN：1932-7455

文摘

Structural and magnetic properties of 3d transition-metal-doped silicon carbide in cubic (3C) polytype have been systematically studied from first principles to reconcile conflicting experimental findings. The most energetically favorable structures fall in two distinct sets depending on the character of the 3d transition metal and the Si atomic chemical potential. The structure of substitutional TM_Si is the most stable one for early transition metals like Ti, V, Cr, and Mn, while the clustering of TM_Si鈭扵M_I dimers formed by the neighboring substitutional TM_Si and interstitial TM_I is energetically favored for late transition metals such as Co, Ni, and Cu. For Fe, the most stable structure is the substitutional configuration under C-rich conditions, while under Si-rich conditions the clustering of the Fe_Si鈭扚e_I dimer is energetically favored. It is found in the doped silicon carbide that the Co dimer is nonmagnetic, while both Ni and Cu atoms interact ferromagnetically and make the whole doped system half metallic. Fe atoms show a ferrimagnetic order with a local magnetic moment of 2.0 and 鈭?.34 渭_B at substitutional and interstitial sites, respectively. Such intrinsically tunable magnetic properties of 3d transition-metal-doped silicon carbide could find many exciting potential applications in spintronics.