Si中Mn和Fe单掺杂的研究--为生长Si基自旋电子材料提供选择过渡金属元素的简单指导
Studies of single doping of Mn and Fe in Si to deduce simple guidelines in selecting transition metal elements for growing Si-based spintronic materials
摘要：
采用基于密度泛函理论的第一性原理方法，利用8原子、64原子和216原子的超原胞研究了Mn和Fe在Si中的单掺杂.在两种过渡金属元素（TME）之间，原子尺寸在确定替代位点处TME掺杂剂周围的相邻原子的收缩或膨胀方面起着重要作用。在四面体间隙位置，只有膨胀。计算了两个站点的磁矩/TME。这些相互关联的属性的物理起源进行了讨论。对硅基合金的生长提出了一些建议。
英文摘要：
Single dopings of Mn and Fe in Si are investigated using 8-, 64-, and 216-atom supercells and a first-principles method based on density functional theory. Between the two transition metal elements (TMEs), atom sizes play an essential role in determining the contraction or the expansion of neighboring atoms around the TME dopant at a substitutional site. At a tetrahedral interstitial site, there is only expansion. Magnetic moments/TME at the two sites are calculated. Physical origins for these inter-related properties are discussed. A few suggestions about the growth of these Si-based alloys are given.
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