Density functional study on ferromagnetism in (Al, Fe)-codoped 4H-SiC
Density functional study on ferromagnetism in (Al, Fe)-codoped 4H-SiC
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(Al, Fe)共掺杂4H-SiC铁磁性的密度泛函研究
DOI：
10.1016/j.commatsci.2014.01.038
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发表时间：
2014
影响因子：
3.3
通讯作者：
Song Bo
中科院分区：
文献类型：
--
作者：
Lin Long;Zhang Zhihua;Tao Hualong;He Ming;Huang Guoliang;Song Bo
用第一性原理计算方法系统地研究了（Al, Fe）共掺杂4H-SiC的电子结构和磁性能。确定了具有不同Al-Fe键的14种可能的原子几何结构中能量最有利的结构。单独掺杂Al不会引起自旋极化，而（Al, Fe）共掺杂4H-SiC则会引起自旋极化。（Al, Fe）共掺杂4H-SiC的局部磁矩主要由Fe-3位元贡献。在Fe -Fe短分离中，铁掺杂通过Fe:3d-C:2p-Fe:3d耦合链激活了局域矩之间的相互作用。
The electronic structure and magnetic properties of (Al, Fe) codoped 4H-SiC have been systematically studied by first principles calculations. The most energetically favorable structures in fourteen possible atomic geometries with deferent Al–Fe bondings were determined. Al dopant alone does not introduce any spin-polarization, whereas (Al, Fe) codoped 4H-SiC can induce spin-polarization. The local magnetic moment in (Al, Fe) codoped 4H-SiC is mainly contributed by Fe-3dorbitals. Ferromagnetism order is the preferred ground state and the interaction between the local moments is activated through holes induced by Fe doping via a Fe:3d-C:2p-Fe:3dcoupling chain in short Fe–Fe separations.