First-principles calculation of electronic structures and magnetic properties in 3C-SiC

作者：Lin Long; Li Xianhong; Zhang Bo; Zhang Zhanying; Zhang Zhihua; Tao Hualong; He Ming

来源：Journal of the Chinese Ceramic Society, 2016, 44(11): 1668-1673.

DOI：10.14062/j.issn.0454-5648.2016.11.19

• Al dopants
• Co-doped
• First principles
• First-principles calculation
• Magnetic
• Nonmagnetics
• Plane-wave pseudo-potential
• Spin state

The electronic structures and magnetic properties of 3C-SiC with different doping amounts of Al and Si vacancies were investigated via the first-principle plane wave pseudo-potential method based on the density functional theory. The calculated results show that the intrinsic 3C-SiC is nonmagnetic, single Al dopant has no effect on the improvement of magnetic properties, and the Si vacancy dopant can induce the spin-polarization. In Al and Si vacancies co-doped 3C-SiC, C atoms neighbor Si vacancy spin up and down the spin state density diagram of asymmetry, which is located on the C-2p orbital adjacent Si vacancy.

• 出版日期2016
• 单位Polytechnic university