A thesis submitted to the Faculty of Science, University of the Witwatersrand, Johannesburg, in fulfilment of the requirements for the degree of Doctor of Philosophy. August 2014. / The process of the computational discovery of materials for future technologies is a combination
of numerical techniques and general scientific intuition to select elements and combine in order
to form novel types of materials. Modern ab initio methods based on density functional theory
are capable of predicting with a high level of accuracy the most stable ground state atomic
configurations of any given material. Once the ground state configurations are established, the
electronic, optical and mechanical properties of the novel bulk nitrides may be determined.
Electronic properties of C3N4, CN2, SiN2, GeN2, C2N2(NH), Si2N2(NH), Ge2N2(NH) and Sn2N2(NH)
are analysed by computing the Kohn-Sham band structures. The optical properties are investigated
by calculating the real and the imaginary parts of the frequency-dependent dielectric
constant. The mechanical properties are determined by calculating elastic constants, Young’s
modulus, Poisson’s ratio, Vickers hardness, shear and bulk moduli.
| Identifer | oai:union.ndltd.org:netd.ac.za/oai:union.ndltd.org:wits/oai:wiredspace.wits.ac.za:10539/16867 |
| Date | 04 February 2015 |
| Creators | Manyali, George Simiyu |
| Source Sets | South African National ETD Portal |
| Language | English |
| Detected Language | English |
| Type | Thesis |
| Format | application/pdf |
Page generated in 0.0123 seconds