Theoretical and Computational Solid State Physics

Leader: Prof Nithaya Chetty - BSc (U. Natal), BSc Hons (U. Natal), MS (U. Illinois), PhD (U. Illinois)

Current Students

• Mr Miguel Cavero, co-supervised by Dr R. Lindebaum, PhD degree
• Mr Richard Andrew, co-supervised by Prof Max Bruan, PhD degree
• Mr Gilbert Mashapa, co-supervised by Dr Ray Superakas, PhD degree
• Mr Edwin Maphasa, MSc degree

Graduated Students

• Ms Trisha Salagaram, Masters degree awarded with distinction April 2003
• Mr Leonard Nduwayo, co-supervised by Dr. R. Lindebaum, Masters degree awarded with distinction April 2003
• Mr Byren Archary, co-supervised by Prof Diane Grayson, Masters degree awarded April 2003
• Ms Sharon Grussendorff, PhD degree awarded December 2003
• Mr Miguel Cavero, co-supervised by Dr R. Lindebaum, Masters degree awarded with distinction April 2006
• Ms Trisha Salagaram, PhD degree awarded April 2008
• Mr Leonard Nduwayo, co-supervised by Dr R. Lindebaum, PhD degree awarded April 2008
• Mr Daniel Cunnama, co-supervised by Dr. R. Lindebaum, MSc degree awarded April 2009

Research interests

• Quantum mechanical studies of solid state systems, density functional theory, the plane wave pseudopotential method, Brookhaven Electronic Structure package (BEST), Vienna Atomistic Simulation Package (VASP)
• Deriving approximate total energy methods from first principles
• Bulk properties, defects, surfaces, energetics of solids, metals, alloys, semiconductors
• Graphene, silicon-carbide, carbon nanotubes, alloys involving 5d transition metal systems, Ti
• Computational modelling of the processes of coarsening and sintering
• Percolation and random systems
• Computational physics education research, numerical and computational algorithm development, computational solid state physics and computational statistical physics

Research Projects

Quantum Mechanical Modeling of Solids
Density functional theory implemented in state of the art computational codes and access to excellent computing hardware infrastructure make it possible to study theoretically a range of different material systems for their various properties. Some of the materials currently under study within the Theoretical and Computational Solid State Physics Research group include diamond, graphite, graphene, boronitride, boronitrene, silicon carbide, alloys involving transition metals such as iridium, platinum and titanium combined with boron, carbon, nitrogen and oxygen, alloys involving lanthanides and actinides, and so on. Some of the material properties that are being computed include the equilibrium crystal structure, the electronic structure, defect relaxations, optical properties, vibrational properties, elastic properties, surface reconstructions,  etc.

Computational Physics Research
Use of Fortran, Mathematica, Maple and Java programming to study physics problems on the computer resulting in publishable work. Current research problems are in the areas of statistical physics, solid state physics, quantum mechanics, classical mechanics, etc.