Effect of correlation on the band structure of cerium

Rao, R. S. ; Majumdar, C. K. ; Shastry, B. S. ; Singh, R. P. (1975) Effect of correlation on the band structure of cerium Pramana - Journal of Physics, 4 (1). pp. 45-52. ISSN 0304-4289

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Official URL: http://www.ias.ac.in/j_archive/pramana/4/1/45-52/v...

Related URL: http://dx.doi.org/10.1007/BF02852264


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 of α-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.

Item Type:Article
Source:Copyright of this article belongs to Indian Academy of Sciences.
Keywords:Energy Bands; Rare Earth Metals; Cerium; Density of States; KKR Method; Spin Susceptibility
ID Code:33339
Deposited On:30 Mar 2011 10:55
Last Modified:17 May 2016 16:11

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