7-11 July 2014
Africa/Johannesburg timezone
<a href="http://events.saip.org.za/internalPage.py?pageId=16&confId=34"><font color=#0000ff>SAIP2014 Proceedings published on 17 April 2015</font></a>

Computational study of structural, thermal and electronic properties of the chalcopyrites AlAgX2 (X=S,Se,Te)

10 Jul 2014, 14:20
20m
D Les 104

D Les 104

Oral Presentation Track G - Theoretical and Computational Physics Theoretical

Speaker

Mr Guy Moise DONGHO NGUIMDO (University of the Witwatersrand)

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

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

Yes

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

Prof. Daniel P. Joubert,
Email:daniel.joubert2@wits.ac.za, Phone:0117176804.
School of Physics, Wits University.

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>

First principles DFT calculations of structural, thermal and electronic properties of the bulk chalcopyrites AlAgX2 (X=S,Se,Te) are performed using LDA, GGA and MettaGGA-MBJ approximations. The optimized structure and lattice constants are obtained after a full relaxation of the structure while equilibrium volume,
bulk moduli and its derivatives are extracted by fitting the Birch Murnanghan equation of state. Cohesive and formation energies and phonon frequencies are used to predict the stability of the structure. Thermal properties including free energy, heat capacity and entropy are also discussed. A systematic study of the density of state, the bandgap and the band structure is done for the different approximations. We found that the MettaGGA-MBJ calculations give the most accurate fundamental gaps when compared to the experimental data.

Primary author

Mr Guy Moise DONGHO NGUIMDO (University of the Witwatersrand)

Co-author

Prof. Daniel P. Joubert (University of the Witwatersrand)

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