Speaker
Mr
Cecil Ouma
(Student)
Description
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, <br> PhD, other)? | PhD |
|---|---|
| Consider for a student <br> award (Yes / No)? | Yes |
| Would you like to <br> submit a short paper <br> for the Conference <br> Proceedings (Yes / No)? | Yes |
Primary author
Mr
Cecil Ouma
(Student)
Co-authors
Dr
George Amolo
(Computational Materials Sciences Group, Department of Physics, Moi University,)
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)
