Ni掺杂闪锌矿ZnO磁性的-汉斯出版社.PDFVIP

Material Sciences 材料科学, 2017, 7(2), 252-261 Published Online March 2017 in Hans. /journal/ms /10.12677/ms.2017.72033 First-Principles Study of Magnetic Properties of Fe-, Co- and Ni-Doped Zinc Blend ZnO * Tingting Yuan, Chunmei Li, Zhiqian Chen , Yu Huang Faculty of Material and Energy of Southwest University, Chongqing th th st Received: Mar. 19 , 2017; accepted: Mar. 28 , 2017; published: Mar. 31 , 2017 Abstract Using density-functional theory with the generalized gradient approximation method, we pre- viously investigated the band structures, density of states and magnetic properties of Fe-, Co-, and Ni-doped zinc blend ZnO. The calculated results show that there is a strong asymmetry with spin polarization in both the up-spin and down-spin band structures and density of states of the three types of structure. All of the three materials are Ferro magnetic substances. In particular, Fe-doped structure is found to be the poorest in stability but the strongest in magnetism among them while Ni-doped one is the strongest in stability and the weakest in magnetism. And the total magnetic moments of the three materials are mostly due to the magnetic moments of the doped atoms and magnetic moments lured by original atoms. At the end of the paper, the magnetic source and magnetic coupling mechanism of the three structures are explained using indirect ex- change function. The calculated results indicate that all of the three materials are excellent diluted magnetic semiconductor. Keywords First-Principles, Electronic Structure, Magnetic Properties, Doped Zinc Blend ZnO Fe 、Co 、Ni掺杂闪锌矿ZnO磁性的第一性原理 研究