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http://dx.doi.org/10.4283/JKMS.2011.21.2.043

Density Functional Study on Correlation between Magnetism and Crystal Structure of Fe-Al Transition Metal Compounds  

Yun, Won-Seok (Graduate Institute of Ferrous Technology, Pohang University of Science and Technology)
Kim, In-Gee (Graduate Institute of Ferrous Technology, Pohang University of Science and Technology)
Publication Information
Journal of the Korean Magnetics Society / v.21, no.2, 2011 , pp. 43-47 More about this Journal
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 $B_2$, $L1_2$, and $D0_3$ 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 $L1_2$ structures were 0.771 and 2.373 ${\mu}_B$, respectively, and that of Fe(I) and Fe(II) in $D0_3$ structure calculated to be 2.409 ${\mu}_B$, 1.911 ${\mu}_B$, respectively. In order to investigate structural stability between $L1_2$ and $D0_3$ structures, we performed the formation enthalpy calculations. As a result, the $D0_3$ structure is found to be more favorable than $L1_2 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.
Keywords
FeAl intermetallic; first-principles; magnetism; crystal structure; electronic structure;
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