High-Pressure Phase Transitions and Thermodynamic Behaviors of Cadmium Sulfide

• Authors: J. Tan , Y. Li , G. Ji
• Languages of publication: EN

Abstracts

EN

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.

Keywords

EN

71.15.Mb; 65.40.-b

Discipline

• 65.40.-b: Thermal properties of crystalline solids
• 71.15.Mb: Density functional theory, local density approximation, gradient and other corrections

• Journal: Acta Physica Polonica A
• Year: 2011
• Volume: 120
• Issue: 3
• Pages: 501-506

Dates

published

2011-09

received

2010-08-02

(unknown)

2011-04-05

(unknown)

2011-05-10

Contributors

author

J. Tan

• School of Science, East China Institute of Technology, Nanchang, 330013, China
• Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics Chinese Academy of Engineering Physics, Mianyang, 621900, China

author

Y. Li

• School of Science, East China Institute of Technology, Nanchang, 330013, China

author

G. Ji

• Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics Chinese Academy of Engineering Physics, Mianyang, 621900, China

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Identifiers

DOI

10.12693/APhysPolA.120.501