Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 9 of 9 for “"Dichtefunktionalformalismus"”.
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Ab initio calculations of spin wave excitation spectra from time-dependent density functional theory
The topic of this work is the quantum-mechanical description of elementary magnetic excitations, so-called spin waves. The theoretical foundation of spin-wave excitations is systematically worked out, the central points of a computer implementation is presented, and results are finally shown. A …
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Application of p electron theory to predict new materials for rewritable optical recording
Phase change recording is based upon the reversible phase transformation of a chalcogenide Te alloy between the crystalline and amorphous states using a focused laser. The formation of the micron-sized bit of information is distinguished from the difference in the optical properties of the two …
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Atomistic simulations for material processes within multiscale method
Atomistic simulation technique such as first-principles, molecular dynamics and Monte Carlo methods has been recognised as a powerful engineering tool to design a new functional material. It serves as the most fundamental procedure to construct a reliable and integral multiscale simulation …
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First principles theory of organic molecules on metal surfaces : formate, 3-thiophene-carboxylate and glycinate on Cu(110)
We have performed ab initio calculations for the understanding of the interaction between organic molecules and the Cu(110) surface. We have used the program package EStCoMPP (Electronic Structure Code for Material Properties and Processes) that is based on density functional theory, …
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Ferroelectric materials with interfaces : first principles calculations
Ferroelectric materials are characterized by a reversible spontaneous electric polarization in the absence of an electric field. This polarization arises from a non-centrosymmetric arrangement of the ions in the unit cell that produces an electric dipole moment. Ferroelectric materials have been …
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Orbital-dependent exchange-correlation functionals in density-functional theory realized by the FLAPW method
In this thesis, we extended the applicability of the full-potential linearized augmented-plane-wave (FLAPW) method, one of the most precise, versatile and generally applicable electronic structure methods for solids working within the framework of density-functional theory (DFT), to …
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Strong electronic correlations in low-dimensional systems
Understanding strongly correlated systems is one of the most challenging problems of physics. Their properties often sensitively depend on the delicate interplay of kinetic and Coulomb energy rendering them susceptible to external perturbations. To understand and predict experimental results we …
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An efficient full-potential linearized augmented plane wave electronic structure method for charge and spin transport through realistic nanoferronic junctions
Two extensions of the FLAPW electronic structure method are presented, which allow the efficient computation of charge and spin transport properties in realistic nanoferronic materials and nanostructures. First, an order-N implementation of the FLAPW method is presented, which allows the efficient …
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All-electron GW calculations for perovskite transition metal oxides
Ever since the middle of the 1920s, when compounds from the perovskite structure family played a key role in the groundbreaking work of Goldschmidt on material synthesis, perovskite transition-metal oxides (TMOs) have repeatedly stimulated new activities in fundamental research as well as in the …