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Wannier functions from Bloch orbitals in solids
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
2013 (English)Independent thesis Basic level (degree of Bachelor), 10 credits / 15 HE creditsStudent thesis
Abstract [en]

Wannierfunctions are a superposition of the Blochorbitals in a Brillouin zone belonging to a manifold of energy bands. These Wannier functions have several uses regarding the analysis of the crystal on a local level. Since the Bloch orbital has a gauge indeterminacy and the Wannier functions therefore is strongly non-unique, the natural choice is the maximally localized Wannier funcition. These can be calculated from the standard Bloch orbital using unitary transformation by a steepest descent algorithm as proposed by Nicola Marzari and David Vanderbilt. Here the argument for this algorithm is discussed and explained.

Place, publisher, year, edition, pages
2013. , 32 p.
Keyword [en]
Wannier function, Wannier functions, Bloch orbital, Bloch orbitals
National Category
Physical Sciences
URN: urn:nbn:se:uu:diva-202140OAI: diva2:631027
Educational program
Bachelor Programme in Physics
Physics, Chemistry, Mathematics
Available from: 2013-07-03 Created: 2013-06-20 Last updated: 2013-07-03Bibliographically approved

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