Investigation of the microscopic behavior of Mott insulators by means of the density functional theory and many-body methods

The objective of this work is twofold. First, we explore the performance of the density functional theory (DFT) when it is applied to solids with strong electronic correlations, such as transition metal compounds. Along 
The objective of this work is twofold. First, we explore the performance of the density functional theory (DFT) when it is applied to solids with strong electronic correlations, such as transition metal compounds. Along this direction, particular effort is put into the refinement and development of parameterization techniques for deriving effective models on a basis of DFT calculations. Second, within the framework of the DFT, we address a number of questions related to the physics of Mott insulators, such as magnetic frustration and electron-phonon coupling (Cs2CuCl4 and Cs2CuBr4), high-temperature  superconductivity (BSCCO) and doping of Mott insulators (TiOCl). In the frustrated antiferromagnets Cs2CuCl4 and Cs2CuBr4, we investigate the interplay between strong electronic correlations and magnetism on one hand and electron-lattice coupling on the other as well as the effect of this interplay on the microscopic model parameters. Another object of our investigations is the oxygen-doped cuprate superconductor BSCCO, where nano-scale electronic inhomogeneities have been observed in scanning tunneling spectroscopy experiments. By means of DFT and many-body calculations, we analyze the connection between the structural and electronic inhomogeneities and the superconducting properties of BSCCO. We use the DFT and molecular dynamic simulations to explain the microscopic origin of the persisting under doping Mott insulating state in the layered compound TiOCl.
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Metadaten
Author:Kateryna Foyevtsova
URN:urn:nbn:de:hebis:30:3-242057
Referee:Roser Valenti, Peter Kopietz, Peter Hirschfeld
Advisor:Roser Valenti
Document Type:Doctoral Thesis
Language:English
Date of Publication (online):2012/01/16
Year of first Publication:2012
Publishing Institution:Univ.-Bibliothek Frankfurt am Main
Granting Institution:Johann Wolfgang Goethe-Univ.
Date of final exam:2011/12/12
Release Date:2012/01/16
Pagenumber:160
HeBIS PPN:287564460
Institutes:Physik
Dewey Decimal Classification:530 Physik
Sammlungen:Universitätspublikationen
Licence (German):License Logo Veröffentlichungsvertrag für Publikationen

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