人工晶体学报2011，Vol.40Issue(1)：279-283,5.
Cu掺杂ZnO铁磁性的研究
Study on Ferromagnetic Properties of Cu Doped ZnO
摘要
Abstract
Using the first principle method based on density function theory (DFT) and local density approximation (LDA), the ferromagnetic stability of Cu doped ZnO was studied. The results show that ferromagnetism (FM) coupling between Cu atoms is more energetically favorable for six geometrically distinct configurations. The dominant ferromagnetic interaction is due to the hybridization between O 2p and Cu 3d. The effects of oxygen vacancy and nitrogen impurity on FM properties of Cu doped ZnO were investigated. It is obvious that oxygen vacancy and nitrogen impurity are unfavourable in stabilizing FM of Cu doped ZnO. In addition, the origin of the FM state in Cu doped ZnO has also been discussed by analyzing coupling of Cu 3d levels. The strain effect on FM properties of Cu doped ZnO was also analyzed.关键词
第一性原理/铁磁性/缺陷/应变Key words
first principles/ ferromagnetism/ defect/ strain分类
数理科学引用本文复制引用
肖振林,史力斌..Cu掺杂ZnO铁磁性的研究[J].人工晶体学报,2011,40(1):279-283,5.基金项目
辽宁省教育厅项目(L2010003) （L2010003）
