掺杂CoO与铁磁体MoS2界面的电子结构和磁性的第一性原理研究-光学工程专业论文.docxVIP

Abstract Transition metal–oxide (TMO) nanomaterials have attracted much attention due to their intriguing magnetic properties and potential applications in the high-density storage devices and catalysis. Among them, anti-ferromagnetic CoO is one of the examples. CoO has a wurtzite (WZ) lattice structure, just like ZnO, instead of rock-salt-type lattice. Firstly, we study the case of CoO with one O vacancy and one Co vacancy. Ferromagnetic half-metallic characteristic in CoO with one Co vacancy appears. In order to further study the effect of Co vacancies on CoO, we calculate the CoO with two Co vacancies at different positions. CoO systems with two Co vacancies at the 9, 11 and 9, 16 positions are half-metallic, suggesting that these materials are the potential candidates in the field of spintronics devices. Besides, when the Co vacancies locate at 9 and 1 positions, the system shows a metallic characteristic. Secondly, we study the magnetism and electronic structure in Zn and Ti doped CoO. The Zn doped CoO is ferromagnetic insulators, but the magnetic moment of Co2+ ions is enhanced by the Zn incorporation. After introducing one Ti atom into CoO, the conductivity is enhanced. The CoO doped with Ti atoms on 9 and 11 positions shows a half-metallic character. Ti2Co14O16 systems with Ti at 9, 10 and 9, 16 and 1, 9 positions show the metallic character with a large spin polarization, which can make the conductivity of CoO systems enhanced. Finally, MoS2 is one of the most stable layered transition metal dichalcogenides, and the structure of MoS2 is formed by a graphene-like hexagonal arrangement of Mo and S atoms stacked together to give S-Mo-S sandwiches coordinated in a triangular prismatic fashion. we study the electronic structure and magnetism of the Fe(111)/MoS2(001), Co(111)/MoS2(001) and Fe3O4(111)/MoS2(001) superlattices by first-principles calculations. We considered different structural models: (a) Fe-S (b-d) Co-S (e-g) Fe(A)-S (h-j) Fe(B)-S (k-m) O-S. The m