Fe-Al 전이금속 화합물의 자성과 결정구조의 상관관계에 대한 밀도범함수연구

다국어 초록 (Multilingual Abstract)

It is known that the Fe-Al transition metal compounds have a lot of disagreement about structural stability and magnetism. In this study, the correlation between magnetism and atomic structure of ordered B₂, L1₂, and D0₃ structured Fe-Al compounds has been investigated using the all-electron full-potential linearized augmented plane wave (FLAPW) method based on the generalized gradient approximation (GGA). We found that considered all the structures were calculated to be stabilized in a ferromagnetic state. The calculated spin magnetic moments of the Fe atoms for B2 and L1₂ structures were 0.771 and 2.373 μ<SUB>B</SUB>, respectively, and that of Fe(Ⅰ) and Fe(Ⅱ) in D0₃ structure calculated to be 2.409 μ<SUB>B</SUB>, 1.911 μ<SUB>B</SUB>, respectively. In order to investigate structural stability between L1₂ and D0₃ structures, we performed the formation enthalpy calculations. As a result, the D0₃ structure is found to be more favorable than L1₂ one by energy difference 16 meV/atom, which is well consistent with the experimental observation. We understood about structural stability and magnetism for Fe-Al compounds in terms of analysis of their atomic and electronic structures.

참고문헌 (Reference)

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