Effect of local atomic disorder on the half-metallicity of full-Heusler Co2FeSi alloy: a first-principles study |
| |
Authors: | Li Guan-Nan Jin Ying-Jiu Lee Jae Il |
| |
Affiliation: | Department of Physics, College of Science, Yanbian University, Yanji 133002, China; Department of Physics, College of Science, Yanbian University, Yanji 133002, China; HuaiyinInstitute of Technology, Huai'an 223003, China; Department of Physics, Inha University, Incheon 402-751, Republic of Korea |
| |
Abstract: | This paper investigates the effect of atomic disorder on the electronic structure, magnetism, and half-metallicity of full-Heusler Co2FeSi alloy by using the full-potential linearized augmented plane wave method within the generalized gradient approximation (GGA) and GGA+U schemes. It considers three types of atomic disorders in Co2FeSi alloy: the Co--Fe, Co--Si, and Fe--Si disorders. Total energy calculations show that of the three types of disorders, the Fe--Si disorder is more likely to occur. It finds that for the Co--Si disorder, additional states appear in the minority band-gap at the EF and the half-metallcity is substantially destroyed, regardless of the disorder level. On the other hand, the Co--Fe and Fe--Si disorders have little effect on the half-metallicity at a low disorder level. When increasing the disorder levels, the half-metallcity is destroyed at about 9 % of the Co--Fe disorder level, while that stays at 25 % of the Fe--Si disorder level. |
| |
Keywords: | half-metallicity full-Heusler alloy electronic structure full-potential linearized augmented plane wave method |
本文献已被 CNKI 维普 等数据库收录! |
| 点击此处可从《中国物理 B》浏览原始摘要信息 |
|
点击此处可从《中国物理 B》下载免费的PDF全文 |
|