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First Principle Calculation of Pressure-Induced Phase Transition and Band Structure of Gallium Phosphide | ||
| Iraqi Journal of Applied Physics | ||
| Article 1, Volume 9, Issue 4, 2013, Pages 17-20 | ||
| Author | ||
| Kh. Kabita et al | ||
| Abstract | ||
| A first principle study of the electronic, structural and phase transition of the III-V binary compound semiconductor gallium phosphide (GaP) is performed under the framework of density functional theory (DFT). Structural transformation from the zinc-blende (ZB) to rocksalt (RS) structure is observed at a pressure of about 21.9 GPa and the dependence of the volume decrease of ZB to RS structure at the transition pressure is 14.11% . The variation of the energy band gap, elastic constants and debye’s temperature with pressure are also obtained successfully. Our results are found to be in consistent with other experimental and theoretical results. | ||
| Keywords | ||
| Density Functional Theory; Density of states; Energy band structure; Elastic properties; Phase transition | ||
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