Browsing Fakultät für Physik (inkl. GAUSS) by Advisor "Blöchl, Peter E. Prof. Dr."
Now showing items 1-6 of 6
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Orbital-order phase transition and non-adiabatic quantum-classical dynamics in strongly coupled electron-phonon systems
(2023-06-01)This thesis contributes to the investigation of solid-state systems with a strong coupling between electrons and the surrounding atomic lattice (phonons). One focus point of the thesis is the material class of $Pr_{1-x}C ... -
Density Functional Theory Simulations of Rare-Earth Hexaborides: Bulk and Surface Studies
(2021-12-13)Rare-earth hexaborides are boron-rich solid state compounds and belong to the strongly correlated electron materials. The physics of the rare-earth hexaborides is strongly influenced by the filling of the 4f atomic shells ... -
First-principles calculations of polaronic correlations and reactivity of oxides: manganites, water oxidation and Pd/rutile interface
(2019-05-28)The electronic, magnetic and atomic structure of Pr1−xCaxMnO3 have been investigated using combination of first-principles calculations, x-ray photoelectron spectroscopy (XPS), x-ray absorption spectroscopy (XAS), and ... -
New methods for the ab-initio simulation of correlated systems
(2019-03-12)Strong electronic correlations are at the heart of many interesting phenomena. For the theoretical description of these materials, a proper treatment of the local atomic physics is required. We propose a novel approach ... -
The study of magnetic and polaronic microstructure in Pr1-xCaxMnO3 manganite series
(2018-09-21)Manganites have been studied intensively due to their extraordinary properties: colossal magnetoresistance and ferroelectricity. The inhomogeneities present in certain regions of the phase diagram are believed to be ... -
Unbiased evaluation and development of Green's-function-based density-matrix functionals
(2016-10-25)Ab-initio calculations are dominated by density functional theory (DFT), which provides an efficient and accurate description of the electronic structure for most materials. For materials with strong correlations, however, ...