Density functional study on ferromagnetism in (Al, Fe)-codoped 4H-SiC

作者：Lin, Long; Zhang, Zhihua^*; Tao, Hualong; He, Ming; Huang, Guoliang; Song, Bo

来源：Computational Materials Science, 2014, 87: 72-75.

DOI：10.1016/j.commatsci.2014.01.038

• First principles
• (AlFe) codoped 4H-SiC
• Electronic structures
• Magnetic moment

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-3d orbitals. 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: 3d coupling chain in short Fe-Fe separations.

• 出版日期2014-5
• 单位哈尔滨工业大学; 大连交通大学; 河南理工大学