Calculated electronic structure of the sandwich d1 metals LaI2 and CeI2: application of new LMTO techniques.

Jepsen O., Andersen O.K.

The electronic structures of the cubic layered d1 metals LaI2 and CeI2 were calculated using local density-functional theory and the linear muffin-tin orbital method. Special care was taken in the sphere packing used for the atomic spheres approximation. The band structure and the bonding were analysed in terms of projections of the bands onto orthogonal orbitals. The conduction-band structure could be calculated with a down-folded two-orbital basis which then served for the construction of an analytical 2*2 orthogonal, two-center tight-binding Hamiltonian. The conduction band has almost pure Ln-Ln 5d eg character. The x2-y2 contribution dominates and is two-dimensional and short ranged. Strong hybridization with the 3z2-1 orbital occurs near the saddle point, which is thereby lowered in energy and bifurcated due to the kz-dispersion provided by the 3z21 orbital. This strengthens the metal-metal bonds and prevents the nesting instability of the Fermi surface of the half filled x2-y2 band. Within the limited accuracy of the LDA, the band structure of CeI2 was found to be identical to that of LaI2. The conduction-band 4f hybridization V2df (0) was analysed and found to be several times smaller than in fcc gamma -Ce, in qualitative agreement with recent photoemission results. Of importance for this reduction seems to be that the conduction band is formed by essentially only one orbital, Ce 5dx2-y2, that the number of Ce nearest-neighbors is small, and that the Ce-Ce distance is relatively large.

Zeitschrift fur Physik B, 97 35-47, 1995.

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