ELECTRONIC STRUCTURE AND CRYSTALLINE ELECTRIC FIELD IN Rco5(R= Y,La, Ce,Pr, Nd,Sm, Gd,and Tb) |
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| Affiliation: | State Key Laboratory of Magnetism,Institute of Physics,Academia Sinica,Beijing 100080, China; Institute of Solid State Physics,Academia Sinica, Hefei 230031,China; Jilin University, Changchun 130023, China |
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| Abstract: | Self consistent charge and spin polarized local spin-density approximation functional theory calculations based on the discrete variational method have been performed for RCo5(R=Y, La, Ce, Pr, Nd, Sm, Gd, and Tb) compounds. The partial density of states of the Pr atom in the PrCo6Co12 cluster is established to be strikingly similar to that of the Ce atom in the CeCo6Co12 cluster, supporting the suggestion that the Pr atom is valence fluctuating. The radii ＜r4f＞ and ＜r4f2＞ of the 4f electrons of the R atom from La to Tb, except Ce, show the lanthanide contraction. The crystalline electric field (CEF) parameter A02 at the R site is calculated using a real charge distribution $\rho$(R) in the cluster, except for Pr and Nd, and is in agreement with that evalu ated based on the single-ion model. This result shows that the CEF parameter A02 is mainly determined by the near electronic structure. There exists a hybridization in a certain degree between the light rare-earth R-4f and Co-3d orbitals in some single-electron-molecular-orbitals, which are n ear the Fermi energy level and occupied by electrons. For light rare-earths the R-4f electrons in R Co6Co12(R=Y, La, Ce, Pr, Nd, and Sm) clu sters are not localized entirely and a small amount of the R-4f electrons have itinerant properties. |
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