Structural transition of FeSe under high pressure

doi:10.1088/1674-1056/20/2/026101

Abstract The density functional calculations of the energy band structure and density of state for the tetragonal PbO-type phase $\alpha$-FeSe and hexagonal NiAs-type phase $\beta$-FeSe are reported in this paper. The structural phase transition from tetragonal to hexagonal FeSe under high pressure is investigated, it is found that the calculated transition pressure for the $\alpha$ → $\beta$ phase transformation is 8.5 GPa. Some fluctuations in the transition pressure maybe occurred by different external factors such as temperature and stress condition. There is about 17% volume collapse accompanying the $\alpha$ → $\beta$ phase transformation.

Keywords: FeSe density functional calculations phase transition

Received: 25 July 2010
Revised: 25 September 2010
Accepted manuscript online:

PACS:	61.50.Ks	(Crystallographic aspects of phase transformations; pressure effects)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	81.30.-t	(Phase diagrams and microstructures developed by solidification and solid-solid phase transformations)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 61072028), the Key Science and Technology Program of Guangdong Province of China (Grant No. 2010B010800028), the Natural Science Foundation of Guangdong Province of China (Grant No. 10151063101000048).

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Li Wei(李炜), Chen Jun-Fang(陈俊芳), He Qin-Yu(何琴玉), Wang Teng(王腾), and Pan Zhong-Liang(潘中良) Structural transition of FeSe under high pressure 2011 Chin. Phys. B 20 026101

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Structural transition of FeSe under high pressure

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