Browsing Division of Chemical Sciences by Subject "Density functional theory"
Now showing items 1-5 of 5
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Engineering Chemical Environments for Efficient Thermoelectric and Heat Transport Materials using First-principles Calculation
To optimize the management of heat generated in various industrial processes, it is imperative to utilize materials that can proficiently transport heat energy and convert it into valuable electrical power. Conversion of ... -
Machine learning and density functional theory assisted insights into the mechanical and oxidation properties of nickel-based superalloys
Due to global warming and increasing fuel costs, there is a constant thrust toward increasing fuel efficiency and reducing the emissions of gas-turbine engines, which are made out of superalloys. New superalloy materials, ... -
Mechanistic Insights into the Chemical and Electronic Doping for Advanced Optoelectronic, Catalytic, and Quantum Applications
Doping via the incorporation of ionizable entities within solid-state materials represents a promising strategy for the generation of mobile or localized charge carriers. Conventionally, doping has been perceived as an ... -
Non-linear Hall Effect in Two- and Three-dimensional Materials
Underpinned by the concept of Berry curvature in band theory, the family of classical and quantized Hall effects are conventionally observed in the linear response regime. A measurable Hall response requires the time-reversal ... -
Tuning Properties of Heterogeneous Catalysts using First Principles and Machine Learning
The surface-to-volume ratio plays a crucial role in determining the catalytic performance of heterogeneous catalysts by influencing surface energy, reactivity, and stability. This thesis systematically explores how tuning ...