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Pressure and Temperature Induced Phase Transition of ZnS from First-Principles Calculations |
| HU Cui-E1,2;SUN Li-Li1;ZENG Zhao-Yi1;CHEN Xiang-Rong 1,2,3 |
| 1Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 6100652College of Physical Science and Technology, Sichuan University, Chengdu 6100643International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016 |
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HU Cui-E, SUN Li-Li, ZENG Zhao-Yi et al 2008 Chin. Phys. Lett. 25 675-678 |
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Abstract The pressure induced phase transition of ZnS from the wurtzite (WZ) and the zincblende (ZB) structures to the rocksalt (RS) structure and the temperature induced phase transition from the ZB structure to the WZ structure are investigated by ab initio plane-wave pseudopotential density-functional theory (DFT), together with the quasi-harmonic Debye model. It is found that the zero-temperature transition pressures from the WZ-ZnS and the ZB-ZnS to the RS-ZnS are 17.20 and 17.37GPa, respectively. The zero-pressure transition temperature from the ZB-ZnS to the WZ-ZnS is 1199K. All these results are consistent with the available experimental data. Moreover, the dependences of the normalized primitive cell volume V/V0 on pressure and thermal expansion coefficient α on temperature are also obtained successfully.
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Received: 29 September 2007
Published: 30 January 2008
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(Density functional theory, local density approximation, gradient and other corrections)
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