4-8 July 2016
Kramer Law building
Africa/Johannesburg timezone
The Proceedings of SAIP2016 published on 24 December 2017
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Density Functional Theory study of stability of rutile MnO2, VO2 and TiO2

Presented by Ms. Khomotso MAENETJA on 5 Jul 2016 from 16:10 to 18:00
Type: Poster Presentation
Track: Track A - Division for Physics of Condensed Matter and Materials
Board #: A.142

Abstract

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; MnO<sub>2</sub>, VO<sub>2</sub> and TiO<sub>2</sub> 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 TiO<sub>2</sub>(R), at low temperatures, is the most stable structure since it does not have vibrations in the negative frequencies.

Award

Yes

Level

PhD

Supervisor

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

Paper

Yes

Permission

No

Place

Location: Kramer Law building
Address: UCT Middle Campus Cape Town
Room:


Primary authors

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Co-authors

  • Dr. Ricardo GRUU-CRESPO Department of Chemistry, University of Reading, Whiteknights, Reading RG6 6AD, United Kingdom
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