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High-Pressure Phase Transitions and Thermodynamic Behaviors of Cadmium Sulfide

100%
Tan J., Li Y., Ji G.
Acta Physica Polonica A
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2011
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vol. 120
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issue 3
501-506
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.
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Elastic and Thermodynamic Properties of Anti-Perovskite Type Superconductor MCNi_3 (M = Zn, Cd)

88%
Duan M., Tan J., Ji G., Chen X., Zhu J.
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issue 4
652-658
EN
The elastic and thermodynamic properties of the anti-perovskite superconductor ZnCNi_3 and CdCNi_3 are investigated by first-principles calculations. With the local density approximation as well as the generalized gradient approximation for exchange and correlation, the ground state properties and equation of state are obtained, which agree well with other theoretical calculations and experiments. Furthermore, by the elastic stability criteria, we predict that ZnCNi_3 and CdCNi_3 are not stable above 98.1 GPa and 196.5 GPa, respectively. The dependences of the heat capacity, thermal expansion coefficient, the Grüneisen parameter and bulk modulus (B_{T} and B_{S}) on pressure and temperature for ZnCNi_3 and CdCNi_3 are also obtained successfully.
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