• R S Rao

      Articles written in Pramana – Journal of Physics

    • 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.

    • Electronic structure of La2CuO4

      G Subramoniam R S Rao S Mathi Jaya R Asokamani

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      The electronic band structure of La2CuO4 is performed using self-consistent linear muffin-tin orbital method. The 17 band complex is found to arise mainly from the overlap between Cu-3d and O-2p wavefunctions. The calculated density of states at the Fermi energy (NEF), the conduction band-width and the electronic specific heat coefficient are given.

    • Electronic structure of MgB2

      P Modak R S Rao B K Godwal S K Sikka

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      Results of ab initio electronic structure calculations on the compound MgB2 using the FPLAPW method employing GGA for the exchange-correlation energy are presented. Total energy minimization enables us to estimate the equilibrium volume, c/a ratio and the bulk modulus, all of which are in excellent agreement with experiment. We obtain the mass enhancement parameter by using our calculated D (EF) and the experimental specific heat data. The Tc is found to be 24.7 K.

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