Theoretical Investigation of GaN
| Autor: | S. Louhibi-Fasla, F. Mana, H. Achour |
|---|---|
| Rok vydání: | 2014 |
| Předmět: |
Phase transition
Bulk modulus Materials science Condensed matter physics Structural properties LDA Atmospheric temperature range Physics and Astronomy(all) Heat capacity Thermal expansion GaN symbols.namesake Condensed Matter::Materials Science symbols FPLMTO Thermodynamic properties Ground state Debye model Wurtzite crystal structure |
| Zdroj: | Physics Procedia. 55:17-23 |
| ISSN: | 1875-3892 |
| DOI: | 10.1016/j.phpro.2014.07.003 |
| Popis: | Using the Full Potential Linear Muffin Tin Orbitals (FPLMTO) method, the structural properties of GaN were studied. Different crystal structures were considered: NaCl, CsCl, wurtzite, zincblende, β-tin, Cinnabar and NiAs structures. The wurtzite is the calculated ground state structure. Results are given for lattice parameters, bulk modulus and its first derivative in the different cases. The phase transitions for GaN were also investigated. The results are compared with the available theoretical and experimental data. Through the quasi-harmonic Debye model, in which the phononic effects are considered, the dependences of the volume, the bulk modulus, the variation of the thermal expansion α, as well as the heat capacity Cv were successfully obtained in the whole range from 0 to 30 GPa and temperature range from 0 to 1000 K. |
| Databáze: | OpenAIRE |
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