- Tytuł:
- High-Pressure Phase Transitions and Thermodynamic Behaviors of Cadmium Sulfide
- Autorzy:
-
Tan, J.
Li, Y.
Ji, G. - Powiązania:
- https://bibliotekanauki.pl/articles/1493632.pdf
- Data publikacji:
- 2011-09
- Wydawca:
- Polska Akademia Nauk. Instytut Fizyki PAN
- Tematy:
-
71.15.Mb
65.40.-b - Opis:
- The pressure-induced phase transitions of cadmium sulfide semiconductor in both zinc-blende and wurtzite structures are investigated by ab initio plane-wave pseudopotential density functional theory with the local density approximation. On the basis of the fourth-order Birch-Murnaghan equation of state, the phase transition pressures $P_{t}$ are determined by the enthalpy criterion. It is found that the phase transitions occur at pressure of 2.57 GPa (zinc blende-rocksalt structure) and 2.60 GPa (wurtzite-rocksalt structure), respectively. The equilibrium structural parameters, elastic constants, and phase transition pressures are calculated and compared with the experimental data available and other theoretical results. According to linear-response approach, the thermodynamic properties such as the free energy, enthalpy, entropy, and heat capacity are also obtained successfully from the phonon density of state.
- Źródło:
-
Acta Physica Polonica A; 2011, 120, 3; 501-506
0587-4246
1898-794X - Pojawia się w:
- Acta Physica Polonica A
- Dostawca treści:
- Biblioteka Nauki
Artykuł