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| Electronic Structures and Magnetism of the MgCFe3(001) Surface |
| Journal of Magnetics, Volume 7, Number 4, 31 Dec 2002, Pages 132-137 |
Ying-Jiu Jin(Department of Physics, Inha University), I. G. Kim(Department of Physics, Inha University), J. I. Lee*  (Department of Physics, Inha University) |
| Abstract |
| The electronic structures and magnetism of the non-oxide perovskite MgCFe3(001) surface were investigated by using the all-electron full-potential linearized augmented plane wave (FLAPW) method within the generalized gradient approximation (GGA). We considered both of the MgFe terminated (MgFe-Term) and the CFe terminated (CFe-Term) surfaces. We found that the minority spin d-bands of Fe(S) of the MgFe-Term are strongly localized and Fermi level (EF) lies just below the sharp peak of the minority spin d-band of Fe(S), while the minority spin d-bands of Fe(S) of the CFe-Term are not localized much and Fermi level (EF) lies in the middle of two peaks of the minority spins. The majority Fe(S) d-band width of MgFe- Term is narrower than that of the CFe-Term. It is found that the magnetic moment of Fe(S) of the MgFe- Term is 2.51 µB, which is much larger than that of 1.97 µB of the CFe-Term. |
| Keywords: First-principles calculation; Surface magnetism; Surface electronic structure; MgCFe_3 |
| DOI: |
| Full Text: PDF |
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