Breaking of spherical symmetry in electronic structure, free and immersed atoms in an electron gas Public Deposited

http://ir.library.oregonstate.edu/concern/graduate_thesis_or_dissertations/j6731647d

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  • Total electronic energies are calculated numerically for free and singly-ionized He, Li, C, and Ne atoms using density functional theory. Immersion energies are calculated for a single C impurity atom embedded or absorbed into a charge-neutral system composed of a free-electron gas with uniform positive background, also called 'jellium'. Nonspherical effects resulting from the breaking of angular momentum symmetry are taken into account. Previous work has been limited to spherical approximations to these effects. Spin-polarization effects are incorporated through the local spin-density approximation. Solving the resulting coupled equations allows for a direct calculation of the total energy and the dielectric response of the charge cloud to an applied electric field. For a free carbon atom, we show that the ground state configuration predicted by the local spin density approximation violates Hund's 2nd rule. For free He, C, and Ne atoms in the presence of an applied electric field, we show that the polarizabilities calculated directly are in good agreement with previous results of perturbation theory and with experiment. For a carbon impurity system, phase shifts of the free-electron states are examined. Friedel oscillations and the Friedel sum rule are used for physical verification of the solutions. In the limit of low background density, we show that the impurity atom is affected by the presence of the electron gas and does not necessarily approach the free atom solution. Particularly, we show that the orbital magnetic quantum number is quenched for a neutral C impurity atom, even at very low background densities, which is again in violation of Hund's 2nd rule. For a neutral carbon impurity system, we show that the immersion energy changes from negative to postive value as the orbital magnetic quantum number is varied from 0-1.
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