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Z. Naturforsch. 66a, 656 – 660
(2011)
doi:10.5560/ZNA.2011-0033
Phase Transition and Elastic Properties of Zinc Sulfide Under High Pressure from First Principles Calculations
1 Department of Physics and Electronics, Hubei University of Education, Wuhan 430205, China
2 Department of Physics, Nanyang Normal University, Nanyang 473061, China
3 Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, China
4 Department of Physics, Ludong University, Yantai 264025, China
Received April 14, 2011 / revised July 4, 2011
Reprint requests to: L. C.; E-mail:
lucheng@nynu.edu.cn
A theoretical investigation on structural and elastic properties of zinc sulfide semiconductor under high pressure is performed by employing the first-principles method based on the density functional theory. The calculated results show that the transition pressure Pt for the structural phase transition from the B3 structure to the B1 structure is 17.04 GPa. The calculated values are generally speaking in good agreement with experiments and with similar theoretical calculations.
Key words: High Pressure; Structural Transition; Zinc Sulfide.