Electron Momentum Densities in Doped and Undoped Fullerines
Compton profiles are being calculated for C60, K3C60, and K4C60 using wavefunctions obtained from pseudopotential, local density functional calculations for this materials. The results are used to explain the discrepancies between the predictions of the LDA calclations and experimntal results.
Study of Equation of States for RbxC60 (x=3,4 and 6)
. ab initio electronic structure calculations are carried out for these compounds as a fucntion of pressure and the resulting electon momentum densites are compared with directional Compton profiles measures as a function of tempreature and pressure.
Electronic Structure of MO2 (M = Co, Ni)
These compounds have applications as electrodes in secondary batteries. We are calculating the electronci stuructue of these material using plavewave pseudopotential calculatiions within the local density functional approximation. The results are compared with measurements of inelastic phton scattering from these compounds.
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