Electronic structures and magnetic couplings of B-, C-, and N-doped BeO |
| |
| Authors: | Pang Hua Zhang Sha and Li Fa-Shen |
| |
| Affiliation: | Key Laboratory for Magnetism and Magnetic Materials of the Ministry of Education, Lanzhou University, Lanzhou 730000, China |
| |
| Abstract: | The electronic structures and magnetic properties of B-, C-, and N-doped BeO supercells are investigated by means of ab initio calculations using density functional theory. The magnetic exchange constants of C-doped BeO at different doping levels are also calculated. A phenomenological band structure model based on p-d exchange-like p-p level repulsion between the dopants is proposed to explain the magnetic ground states in B-, C-, and N-doped BeO systems. The evolution from the antiferromagnetic phase to the ferromagnetic phase of C-doped BeO supercell with C concentration decreasing can also be well explained using this model. The findings in this study provide a simple guide for the design of band structure for a magnetic sp-electron semiconductor. |
| |
| Keywords: | electronic structure magnetic coupling first-principles |
| 本文献已被 CNKI 等数据库收录！ |
|
