8-12 July 2013
Africa/Johannesburg timezone
<a href="http://events.saip.org.za/internalPage.py?pageId=13&confId=32"><font color=#ff0000>SAIP2013 PROCEEDINGS AVAILABLE</font></a>

Nitrogen-Vacancy colour centre in diamond characterization using QUANTUM ESPRESSO

10 Jul 2013, 16:00
20m
Oral Presentation Track G - Theoretical and Computational Physics Theoretical

Speaker

Mr Bheki Zulu (University of KwaZulu-Natal)

Apply to be<br> considered for a student <br> &nbsp; award (Yes / No)?

Yes

Abstract content <br> &nbsp; (Max 300 words)

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.

Would you like to <br> submit a short paper <br> for the Conference <br> Proceedings (Yes / No)?

Yes

Level for award<br>&nbsp;(Hons, MSc, <br> &nbsp; PhD)?

PhD

Main supervisor (name and email)<br>and his / her institution

Professor Petruccione, petruccione@ukzn.ac.za, University of KwaZulu-Natal

Primary author

Mr Bheki Zulu (University of KwaZulu-Natal)

Co-author

Prof. Francesco Petruccione (University of KwaZulu-Natal)

Presentation Materials

There are no materials yet.