Effect of correlation on the band structure of cerium
R S Rao C K Majumdar B S Shastry R P Singh
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The electronic band structure of f.c.c. phase of the rare earth metal cerium (α-cerium) has been calculated using a formulation of the crystal potential where correlation also has been included in addition to exchange. We use the prescription of Cohn and Sham as well as that of Overhauser. The Green’s function method of Korringa-Kohn and Rostoker has been used for obvious advantages in the calculation. The calculations indicate that the s—d bands are hybridized with the f-levels but the f-bands are fairly narrow and lie slightly above the Fermi level. The structure of the bands is qualitatively similar to those of calculations by others except for a general shift of the entire set of bands by about 0·1 Ryd. The density of states has been calculated from the bands obtained. The spin susceptibility ofα-cerium has also been calculated using the Kohn-Sham method. However, the calculated additional contributions to the band structure values cannot still explain the large experimental values reported in the literature.
R S Rao1 C K Majumdar2 B S Shastry2 R P Singh1
Volume 97, 2023
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