12-15 July 2011
Saint George Hotel
Africa/Johannesburg timezone
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B3-B1 phase transition in GaAs: A Quantum Monte Carlo Study

Presented by Mr. Cecil OUMA on 13 Jul 2011 from 11:30 to 11:45
Type: Oral Presentation
Session: Theoretical
Track: Track G - Theoretical and Computational Physics

Content

<p>The pressure induced B3-B1 phase transition has been studied using both density functional theory (DFT) and quantum Monte Carlo (QMC) methods. We present results obtained using the local density approximation (LDA), PW91-GGA generalized gradient approximation, hybrid density functionals and QMC. The changes in the equation of state has also been investigated using the different functionals and form the results obtained, we find that the choice of functional significantly effect the to the equation of state. The results of the B3-B1 phase transition pressure for DFT using the different functionals and QMC are reported and they demonstrate good agreement with experimental data.

Level (Hons, MSc, PhD, other)?

PhD

Consider for a student award (Yes / No)?

Yes

Short Paper

Yes

Place

Location:
Room: Acro5


Primary authors

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Co-authors

  • Dr. Joseph MAPELU Computational Materials Sciences Group, Department of Physics, Moi University,
  • Dr. Nicholas MAKAU Computational Materials Sciences Group, Department of Physics, Moi University,
  • Dr. Ryo MAEZONO School of Information Science, Japan Advanced Institute of Science and Technology, Asahidai 1-1, Nomi, Ishikawa 923-1292, Japan
  • Dr. George AMOLO Computational Materials Sciences Group, Department of Physics, Moi University,
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