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Full-Text Articles in Physical Sciences and Mathematics
Magnetism In Γ-Fesi2 Nanostructures: A First Principles Study, Sahil Dhoka
Magnetism In Γ-Fesi2 Nanostructures: A First Principles Study, Sahil Dhoka
Dissertations, Master's Theses and Master's Reports
First-principles calculations are performed on γ-FeSi2 nanostructures grown on Si (111) and (001) substrate. An attempt to explain the origin of emergent magnetic properties of the metastable gamma phase of iron di-silicide (γ-FeSi2) is made, which show ferromagnetic behavior on nanoscale, unlike its possible bulk form. Many papers try to explain this magnetism from factors like bulk, epitaxial strain, interface, surface, edges, and corners but doesn’t provide an analytical study for these explanations. Density functional theory is used to analyze the magnetic effects of these factors. The results for the epitaxial structures show no magnetic behavior for …
Quasi-Particle Band Structure And Excitonic Effects In One-Dimensional Atomic Chains, Eesha Sanjay Andharia
Quasi-Particle Band Structure And Excitonic Effects In One-Dimensional Atomic Chains, Eesha Sanjay Andharia
Graduate Theses and Dissertations
The high exciton binding energy in one dimensional (1D) nano-structures makes them prominent for optoelectronic device applications, making it relevant to theoretically investigate their electronic and optical properties. Many-body effects that are not captured by the conventional density functional theory (DFT) have a huge impact in such selenium and tellurium single helical atomic chains. This work goes one step beyond DFT to include the electron self-energy effects within the GW approximation to obtain a corrected quasi-particle electronic structure. Further, the Bethe-Salpeter equation was solved to obtain the absorption spectrum and to capture excitonic effects. Results were obtained using the Hyberstein-Louie …
First-Principles Study Of The Electric Field Effect On The Water-Adsorbed Rutile Titanium Dioxide Surface, Abraham L. Hmiel
First-Principles Study Of The Electric Field Effect On The Water-Adsorbed Rutile Titanium Dioxide Surface, Abraham L. Hmiel
Legacy Theses & Dissertations (2009 - 2024)
TiO2 is a semiconducting material that has been used extensively in many industrial applications, and recently has become a candidate for photocatalytic water splitting, fuel cell anode support materials, sensors, and other novel nanodevices. The interface of TiO2 with water, historically well-studied but still poorly understood, presents a ubiquitous environmental challenge towards the ultimate practical usefulness of these technologies. Ground-state density functional theory (DFT) calculations studying the characteristics of molecular adsorption on model surfaces have been studied for decades, showing constant improvement in the description of the energetics and electronic structure at interfaces. These simulations are invaluable in the …