Journal of Magnetics

The Korean Magnetics Society (한국자기학회)
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Electronic Structures and Magnetism of the MgCFe3(001) Surface

  • Jin, Ying-Jiu (Department of Physics, Inha University) ;
  • Kim, I. G. (Department of Physics, Inha University) ;
  • Lee, J. I. (Department of Physics, Inha University)
  • Published : 2002.12.01
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Abstract

The electronic structures and magnetism of the non-oxide perovskite MgCFe$_3$(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 (E$_F$) 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 ${\mu}$$_B$, which is much larger than that of 1.97 ${\mu}$$_B$ of the CFe-Term.

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References

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