| Li Weia, Chen Jun-Fanga, He Qin-Yua, Pan Zhong-Lianga, Wang Tengb |
| a Laboratory of Quantum Information Technology, School of Physics and Telecommunication Engineering, South China Normal University, Guangzhou 510006, China; b School of Computer, South China Normal University, Guangzhou 510631, China |
Abstract The density functional calculations of the energy band structure and density of state for the tetragonal PbO-type phase α-FeSe and hexagonal NiAs-type phase β-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 α → β 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 α → β phase transformation.
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