Use this URL to cite or link to this record in EThOS: | https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.778044 |
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Title: | Hubbard-like Hamiltonians for interacting electrons in s, p and d orbitals | ||||||
Author: | Coury, Marc |
ISNI:
0000 0004 7963 8081
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Awarding Body: | Imperial College London | ||||||
Current Institution: | Imperial College London | ||||||
Date of Award: | 2019 | ||||||
Availability of Full Text: |
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Abstract: | |||||||
Hubbard-like Hamiltonians are widely used to describe on-site Coulomb interactions in magnetic and strongly correlated solids, but there is much confusion in the literature surrounding the form of these Hamiltonians for shells of p and d orbitals. This thesis derives the most general s, p and d orbital Hubbard-like Hamiltonians consistent with the relevant symmetries, and presents them in ways convenient for many body and meanfield calculations. Analytical solutions are found for s orbital dimers using the full configuration interaction and tight binding methods. The tight binding programme Python Noncollinear Magnetic Tight Binding [1] (PyLATO), developed for this thesis, is introduced and explained. Computational results are found for s, p and d orbital dimers, using the full configuration interaction and tight binding methods, for the Hamiltonians derived herein and the vector Stoner Hamiltonian. Noticeable differences were found between the results of the Hamiltonians derived herein and the vector Stoner Hamiltonian for the magnetic correlation of the groundstate, the time evolution of excited states, and the electronic heat capacity.
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Supervisor: | Horsfield, Andrew ; Foulkes, Matthew | Sponsor: | Engineering and Physical Sciences Research Council ; EuroFusion Consortium ; Research Council UK Energy Programme | ||||
Qualification Name: | Thesis (Ph.D.) | Qualification Level: | Doctoral | ||||
EThOS ID: | uk.bl.ethos.778044 | DOI: | |||||
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