Journal of the Korean Magnetics Society (한국자기학회지)

The Korean Magnetics Society (한국자기학회)
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HYBRIDIZATION EFFECTS IN $RT_2$ COMPOUNDS (R = Ce, Pr, Nd, Sm, Gd; T = Fe, Co, Ni)

  • Kang, Kicheon (Department of Physics, Pohang University of Science and Technology) ;
  • Min, B.I. (Department of Physics, Pohang University of Science and Technology) ;
  • Kang, J.S. (Research institute of Industrial Science and Technology)
  • Published : 1995.10.01
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Abstract

Employing the muffin-tin-orbital theory combined with pseudo-potential concepts, we have evaluated hybridization matrix elements between R and T sites in $RT_{2}$ compounds. The matrix elements are calculated with two parameters, the interatomic distance between R and T atoms from the crystal structure data, and the expectation values of the radial distances for the radial wave functions of the ground state charge densities, which are obtained from the linearized muffin-tin orbital band method within the local density approximation. It is found that the R 4f/T 3d hybridization matrix elements decrease with an increasing atomic number from R=Ce to Gd, and that they are smaller in $RNi_{2}$ than in $RCo_{2}$, which are consistent with trends observed in recent photoemission spectroscopy experiments. It is also found that the magnitudes of the hybridization matrix elements in $RFe_{2}$ are comparable to those in $RNi_{2}$.

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References

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