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Structures and Phase Transition of GaAs under Pressure
- Source :
- Chinese Physics Letters. 25:2169-2172
- Publication Year :
- 2008
- Publisher :
- IOP Publishing, 2008.
-
Abstract
- A first-principles plane wave method with the ultrasoft pseudopotential scheme in the frame of the density functional theory (DFT) is performed to calculate the lattice parameters a and c, the bulk modulus B(0) and its pressure derivative B'(0) of the zinc-blende GaAs (ZB-GaAs), rocksalt GaAs (RS-GaAs), CsCl-GaAs, NiAs-GaAs and wurtzite GaAs (WZ-GaAs). Our results are consistent with the available experimental data and other theoretical results. We also calculate the phase transition pressures among these different phases. The results are satisfactory.
- Subjects :
- Bulk modulus
Phase transition
Materials science
Condensed matter physics
Condensed Matter::Other
Plane wave
General Physics and Astronomy
Electronic structure
Condensed Matter::Mesoscopic Systems and Quantum Hall Effect
Pseudopotential
Condensed Matter::Materials Science
Lattice (order)
Density functional theory
Wurtzite crystal structure
Subjects
Details
- ISSN :
- 17413540 and 0256307X
- Volume :
- 25
- Database :
- OpenAIRE
- Journal :
- Chinese Physics Letters
- Accession number :
- edsair.doi...........dfe7d3921334ac6c3cd0e860252324d4