Pretoria
South Africa
University of Pretoria - Department of Physics
Lithium superoxides, Density Functional Theory, Lithium-oxygen battery, high theoretical specific capacity, Freestanding 𝛽12-borophene
Materials Modelling, Semiconductor, Electronic, Defect-Complexes, Defect-level
graphane, defect complex, formation energy, U-parameter, binding energy, defect-level diagrams
Cubic ZrCoAs, Half-Heusler semiconductor, Photovoltaic, Elastic properties, Electronic properties, Dynamical and Optical properties.
density functional theory, graphane, hydrogen vacancies, Li-ions batteries, lithiation potential, storage capacity
Layered ternary carbosulfides, transition metal carbides, optical properties, density functional theory, dielectric function