• Manoj K Harbola

      Articles written in Pramana – Journal of Physics

    • Van der Waals coefficients for alkali metal clusters and their size dependence

      Arup Banerjee Manoj K Harbola

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      In this paper we employ the hydrodynamic formulation of time-dependent density functional theory to obtain the van der Waals coefficientsC6 andC8 of alkali metal clusters of various sizes including very large clusters. Such calculations become computationally very demanding in the orbital-based Kohn-Sham formalism, but are quite simple in the hydrodynamic approach. We show that for interactions between the clusters of the same sizes,C6 andC8 scale as the sixth and the eighth power of the cluster radius, respectively, and approach their classically predicted values for the large size clusters.

    • Defects in semiconductor nanostructures

      Vijay A Singh Manoj K Harbola Praveen Pathak

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      Impurities play a pivotal role in semiconductors. One part in a million of phosphorous in silicon alters the conductivity of the latter by several orders of magnitude. Indeed, the information age is possible only because of the unique role of shallow impurities in semiconductors. Although work in semiconductor nanostructures (SN) has been in progress for the past two decades, the role of impurities in them has been only sketchily studied. We outline theoretical approaches to the electronic structure of shallow impurities in SN and discuss their limitations. We find that shallow levels undergo a SHADES (SHAllow-DEep-Shallow) transition as the SN size is decreased. This occurs because of the combined effect of quantum confinement and reduced dielectric constant in SN. Level splitting is pronounced and this can perhaps be probed by ESR and ENDOR techniques. Finally, we suggest that a perusal of literature on (semiconductor) cluster calculations carried out 30 years ago would be useful.

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