中国物理B ›› 2010, Vol. 19 ›› Issue (9): 97102-097102.doi: 10.1088/1674-1056/19/9/097102
金迎九1, 李冠男2, 李在一3
Li Guan-Nan(李冠男)a)b), Jin Ying-Jiu(金迎九)a)†, and Lee Jae Il(李在一)c)
摘要: 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.
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