SAIP2016

Density Functional Theory study of stability of rutile MnO₂, VO₂ and TiO₂

5 Jul 2016, 16:10

1h 50m

Kramer Law building

Board: A.142

Poster Presentation Track A - Division for Physics of Condensed Matter and Materials Poster Session (1)

Speaker

Ms Khomotso Maenetja (University Of Limpopo (MMC))

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

Yes

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

Prof P.E Ngoepe phuti.ngoepe@ul.ac.za University of Limpopo

Please indicate whether<br>this abstract may be<br>published online<br>(Yes / No)

No

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

Yes

Abstract content <br> &nbsp; (Max 300 words)<br><a href="http://events.saip.org.za/getFile.py/access?resId=0&materialId=0&confId=34" target="_blank">Formatting &<br>Special chars</a>

We investigate the structural stability of metal oxides (MO) existing in similar structures, using the density functional theory (DFT) within the generalized gradient approximation (GGA). Stability (structural and electronic) properties of MO; MnO₂, VO₂ and TiO₂ tetragonal structure were determined looking at the tetragonal structure. Cell parameters of the bulk structures of the MO are in reasonable agreement with the experimental values (deviations of approximately 0.8% and -3.1% for a and c, respectively, and of 1.6 % in the cell volume). Phonon dispersion curves show that TiO₂(R), at low temperatures, is the most stable structure since it does not have vibrations in the negative frequencies.

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

PhD