掺杂ZnO稀磁半导体磁性的第一性原理计算博士论文.docVIP

华中科技大学 博士学位论文 掺杂ZnO稀磁半导体磁性的第一性原理计算 姓名：梁培 申请学位级别：博士 专业：微电子学与固体电子学 指导教师：江建军  ZnO ZnO ZnO - 251~439 K - VZn VO VZn  3d ZnO - ZnO ZnO ZnO ZnO ZnO VZn ZnO VO  I  - ZnO Co-Al ZnO Al Al-2p Co-3d p-d Fe-Al ZnO Fe ZnO Al Al Fe ZnO Al-2p Fe-3d RKKY Cu-N - ZnO N N-2p Cu-3d O-2p Cu-3d 4s N - Mn-N (Tc ) ZnO ZnO II  Abstract Spintronics seek to exploit both spin and charge attributes of information carriers to transfer, process and store data, which has become a focused interdisciplinary field involving electronics, physics, materials science and other disciplines. As a crucial material in this field, ZnO based diluted magnetic semiconductor has received a great deal of attention. Zinc Oxide semiconductors base materials with high doping concentration and the 3-d band of doped ions could generate strong ferromagnetic coupling interaction through the intrinsic defect states of the base material, which led to Zinc Oxide become the most emerging hotspot in this field. Two key scientific problems in spintronics to both look for magnetic semiconductors with high Curie temperature and analyse the origin and mechanism of magnetism in these semiconductors could be sought for solution. Therefore, the electronic structure of diluted magnetic semiconductors through first-principle calculation was firstly carried out, and the results were utilized to analyze and explain the origin of ferromagnetism. Base on the result achieved in first-principles, a new coupling integration algorithm to calculate the Curie temperature of ZnO DMS and discusse the controlling method of it was put forward. Then the effects of interaction mechanism of different single-doping and co-doping diluted magnetic semiconductor systems were extensively discussed in detail. Firstly, the electronic s