8-12 July 2013
Nitrogen-Vacancy colour centre in diamond characterization using QUANTUM ESPRESSO
Presented by Mr. Bheki ZULU on 10 Jul 2013 from 16:00 to 16:20
Type: Oral Presentation
Track: Track G - Theoretical and Computational Physics
The model of electronic structure and calculations using Quantum Espresso is presented. Defects in diamond, the nitrogen-vacancy in particular, is a promising candidate for realizing qubits for a number of applications such as quantum computing, high spatial resolution imaging, quantum information processing, magnetic field sensing, single photon emission and biocompatibility. Diamond defects can be identified by means of density functional theory (DFT) electronic calculations using traditional local functionals. Time-dependent DFT (TD-DFT) is used to calculate the electron – hole interactions of the system of the NV centre. This allows the study of the energetic stability and electronic structure of the negatively charged NV centre. The charge and spin distribution of the centre in diamond for both ground and excited states are analysed by the use of ab initio supercell calculations.
Professor Petruccione, email@example.com, University of KwaZulu-Natal