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Tight Binding Modelling of Materials
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
2015 (English)Student paper other, 10 credits / 15 HE creditsStudent thesis
Abstract [en]

In this project, a parametrized tight binding (TB) code is developed in order to describe the essential physics of real materials using a minimal model. We have used this code to compute the band structure of different materials where the primary inputs are the hopping parameters, obtained from a Nth ordermuffin-tin orbital (NMTO) method. The code has been tested for a single atom in a unit cell having only one effective orbital (Li) as well as for many atoms having more than one orbital (NiS and IrO2). A successful reproduction of the density functional theory band structure for all these three systems implies that this code can be applied in general to any real material. We have also analyzed the effect of various nearest neighbor interactions on the electronic structure of these systems.

Place, publisher, year, edition, pages
2015. , 21 p.
National Category
Condensed Matter Physics
URN: urn:nbn:se:uu:diva-265416OAI: diva2:865557
Educational program
Master Programme in Physics
Available from: 2015-10-28 Created: 2015-10-28 Last updated: 2015-10-28Bibliographically approved

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Materials Theory
Condensed Matter Physics

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