Over the last several decades, two methods have emerged as the standard tools for the calculation of electronic band structures. These methods, the Car-Parinello plane wave method and the linear augmented plane wave method (LAPW), each have strengths and weaknesses in different regimes of physical problems. The Car-Parinello algorithm is ideal for calculations with soft pseudopotentials and large numbers of atoms. The LAPW method, on the other hand, easily handles all-electron and hard-core pseudopotential calculations with a small number of atoms. The projector basis method, presented here, is a hybrid mixed basis method which allows the calculation of moderately large ({dollar}\sim{dollar}200) numbers of atoms represented by hard pseudopotentials. This method will then be used to calculate two members of a relatively new mass of materials, called electrides, in which the anion has been replaced with a localized electron.
| Identifer | oai:union.ndltd.org:wm.edu/oai:scholarworks.wm.edu:etd-3796 |
| Date | 01 January 1996 |
| Creators | Haas, Christopher |
| Publisher | W&M ScholarWorks |
| Source Sets | William and Mary |
| Language | English |
| Detected Language | English |
| Type | text |
| Format | application/pdf |
| Source | Dissertations, Theses, and Masters Projects |
| Rights | © The Author |
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