| Mg掺杂AlN的磁性 |
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| 引用本文： | 赵国晴,王海飞.Mg掺杂AlN的磁性[J].材料科学与工程学报,2011(1):94-98. |
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| 作者姓名： | 赵国晴 王海飞 |
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| 作者单位： | 邯郸学院物理与电气工程系 |
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| 基金项目： | 河北省科技厅资助项目(06213569) |
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| 摘 要： | 采用基于密度泛函理论(Density function theory,DFT)的第一性原理方法,计算研究了AlN中掺杂Mg后的电子结构和磁性。我们从理论上给出了AlN∶Mg的晶体结构参数和电子结构,计算了铁磁相和反铁磁相的总能,发现AlN∶Mg具有半金属特性,并且其铁磁相更稳定。我们通过分析比较AlN和AlN∶Mg的电子结构,解释了非磁性杂质Mg掺杂在AlN中产生磁性的原因是Mg取代Al后,会在自旋向下的价带顶部引入空穴,导致费米能级移入价带中,从而使自旋向上和自旋向下的态密度产生不对称的分布,从而导致材料中有净磁矩。另外,通过比较AlN∶Mg的多种构型的形成能,发现在纤锌矿结构AlN中掺入Mg比较容易实现,在闪锌矿结构中次之,但对于其它几何构型,由于形成能太高,Mg很难掺入到材料中。这种材料可作为制备非磁性掺杂的半导体自旋电子器件的备选材料。
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| 关 键 词： | AlN 电子结构 第一性原理 d0铁磁性 |
Magnetism of Mg-doped AlN |
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| ZHAO Guo-qing,WANG Hai-fei.Magnetism of Mg-doped AlN[J].Journal of Materials Science and Engineering,2011(1):94-98. |
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| Authors: | ZHAO Guo-qing WANG Hai-fei |
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| Affiliation: | (Physics and Electrical Engineering department,Handan college Handan 056005,China) |
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| Abstract: | Using first principles calculations based on density function theory,we studied the magnetism of Mg-doped AlN.We found that AlN∶Mg is a half-metal and a ferromagnet.We explained that the origin of ferromagnetism is due to the holes introduced by doping Mg and the asymmetry of state density of spin-up and spin-down.Based on the analysis of formation energy,we find that it is possible to prepare Mg-doped AlN.AlN∶Mg could be useful in spintronics. |
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| Keywords: | AlN electronic structure first principles d0 ferromagnetism |
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