Immersion energies for an impurity in a homogeneous electron gas with a uniform
positive background charge density have been calculated numerically using
density functional theory. The numerical aspects of this problem are very demanding
and have not been properly discussed in previous work. The numerical
problems are related to approximations of infinity and continuity, and they have
been corrected using physics based on the Friedel sum rule and Friedel oscillations.
The numerical precision is tested extensively. Immersion energies are obtained for
non-spin-polarized systems, and are compared with published data. Numerical
results, such as phase shifts, density of states, dielectric constants, and compressibilities, are obtained and compared with analytical theories. Immersion energies
for excited systems are obtained by varying the number of electrons in the bound
states of an impurity. The model is extended to spin-polarized systems and is
tested in detail for a carbon impurity. The spin-coupling with an external magnetic
field is considered mainly for a hydrogen impurity. These new results show
very interesting behavior at low densities. / Graduation date: 2005
| Identifer | oai:union.ndltd.org:ORGSU/oai:ir.library.oregonstate.edu:1957/29170 |
| Date | 07 December 2004 |
| Creators | Song, Jung-Hwan |
| Contributors | Jansen, Henri J. F. |
| Source Sets | Oregon State University |
| Language | en_US |
| Detected Language | English |
| Type | Thesis/Dissertation |
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